Academic literature on the topic 'Hydrogen Storage Materials - Computational Studies'
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Journal articles on the topic "Hydrogen Storage Materials - Computational Studies"
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Catlow, C. R. A., Z. X. Guo, M. Miskufova, S. A. Shevlin, A. G. H. Smith, A. A. Sokol, A. Walsh, D. J. Wilson, and S. M. Woodley. "Advances in computational studies of energy materials." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 368, no. 1923 (July 28, 2010): 3379–456. http://dx.doi.org/10.1098/rsta.2010.0111.
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We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen production and storage, energy storage and conversion, and light absorption and emission. In addition, we present new work on an Sn 2 TiO 4 photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO 3 and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu 2 ZnSnS 4 , and report details of the incorporation of hydrogen into Ag 2 O and Cu 2 O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO 2 , mixed Ce x O y and Ce 2 O 3 ) and group 13 sesquioxides. We consider applications based on both interatomic potential and electronic structure methodologies; and we illustrate the increasingly quantitative and predictive nature of modelling in this field.
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Li, Yafei, Zhen Zhou, Panwen Shen, S. B. Zhang, and Zhongfang Chen. "Computational studies on hydrogen storage in aluminum nitride nanowires/tubes." Nanotechnology 20, no. 21 (May 6, 2009): 215701. http://dx.doi.org/10.1088/0957-4484/20/21/215701.
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Gunawan, Rahmat, Cynthia Linaya Radiman, Muhamad Abdulkadir Martoprawiro, and Hermawan K. Dipojono. "Graphite as A Hydrogen Storage in Fuel Cell System: Computational Material Study for Renewable Energy." Jurnal ILMU DASAR 17, no. 2 (February 1, 2017): 103. http://dx.doi.org/10.19184/jid.v17i2.3499.
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The Hydrogen storage based-graphite materials have been investigated theoretically via Density Functional Theory (DFT) approach. The native graphite was compared to the modified graphite, namely the intercalation graphite (GICs, graphite intercalated compounds). Here the GICs was intercalated by alkali metals (Li, Na and K). The electronic structures, energetics and atomic orbital contributions of hydrogen-graphite system, GICs, and hydrogen-GICs were studied by calculation approach of gradient corrected PBE (Perdew-Burke-Ernzerhof) for recovery of exchange-correlation energy. The calculation was supported by using basis set of the plane waves whereas the computation of electron-core by using Ultrasoft Vanderbilt pseudopotential. The computational calculation provides four main studies i.e. molecular geometry relaxation, determination of electronic bands structure of energy, energy state density (DOS) and atomic orbital contribution by charge density differences.Keywords: Density Functional Theory, hydrogen gas, graphite intercalated material
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Ravindran, P., P. Vajeeston, H. Fjellvåg, and A. Kjekshus. "Chemical-bonding and high-pressure studies on hydrogen-storage materials." Computational Materials Science 30, no. 3-4 (August 2004): 349–57. http://dx.doi.org/10.1016/j.commatsci.2004.02.025.
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Hudiyanti, Dwi, Noor Ichsan Hamidi, Daru Seto Bagus Anugrah, Siti Nur Milatus Salimah, and Parsaoran Siahaan. "Encapsulation of Vitamin C in Sesame Liposomes: Computational and Experimental Studies." Open Chemistry 17, no. 1 (August 24, 2019): 537–43. http://dx.doi.org/10.1515/chem-2019-0061.
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AbstractAn experimental and computational study was carried out for encapsulation of vitamin C in sesame, Sesamum indicum L., liposomes. Based on computational studies, the packing parameter (P) of sesame phospholipids was found to be 0.64 ± 0.09. This indicates that the molecular shape of sesame phospholipids is in the form of truncated cone and, in aqueous solution, it self-assembles to form liposomes. In the liposomes, no chemical interaction was observed between phospholipid molecules and vitamin C. However, medium-strength hydrogen bonds (Ei) from -87.6 kJ/mol to -82.02 kJ/mol with bond lengths ranging from 1.746 Å to 1.827 Å were formed between vitamin C and phospholipid molecules. Because of this weak interaction, vitamin C gets released easily from the inner regions of liposome. Empirical experiments were performed to confirm the computation outcomes, where sesame liposomes were found to encapsulate almost 80% of vitamin C in their interior cavities. During the 8 days storage, release of vitamin C occurred gradually from the liposome system, which signifies week interactions in the liposome membranes amongst phospholipid molecules and vitamin C.
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Xie, Xin, Xushan Zhao, and Jiangfeng Song. "A High-Throughput Computational Study on the Stability of Ni- and Ti-Doped Zr2Fe Alloys." Energies 15, no. 7 (March 22, 2022): 2310. http://dx.doi.org/10.3390/en15072310.
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Zr2Fe alloys have been widely used in fusion energy and hydrogen energy for hydrogen storage. However, disproportionation reactions occur easily in Zr-based alloys at medium and high temperatures, which greatly reduces the storage capacity of the alloys, and is not conducive to repeated cycle applications. The doping of Zr-based alloys with appropriate transition metal elements has been found to significantly improve their H storage properties and prevent hydrogen disproportionation. A convenient approach is required to efficiently predict the desirable doped structures that are physically stable with optimal properties. In this paper, based on the MatCloud High-Throughput Material Integrated Computing Platform (MatCloud), an automated process algorithm was established to solve the disproportionation reaction of Zr2Fe. Rather than testing the doping materials one by one, such high-throughput material screening is effective in reducing the computational time. The structural stability of modified Zr2Fe alloys, with different doping elements and doping concentrations, is systematically studied. The results indicate that the maximum doping concentration of Ni-doped Zr2Fe is 33 at%, and beyond this doping concentration, Zr2(Fe1−xNix) phases become unstable. While Ti doping Zr2Fe will form a new phase, the overall hydrogen absorption capacity may have been affected by the decrease in the phase content of Zr2Fe in the main phase. The present study can shed valuable light on the design of high-performance Zr-based alloys for fusion energy and hydrogen storage.
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Yang, Seung Jae, Jung Hyun Cho, Kunsil Lee, Taehoon Kim, and Chong Rae Park. "Concentration-Driven Evolution of Crystal Structure, Pore Characteristics, and Hydrogen Storage Capacity of Metal Organic Framework-5s: Experimental and Computational Studies." Chemistry of Materials 22, no. 22 (November 23, 2010): 6138–45. http://dx.doi.org/10.1021/cm101943e.
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Mehboob, Muhammad Yasir, Riaz Hussain, Zobia Irshad, Ume Farwa, Muhammad Adnan, and Shabbir Muhammad. "Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials." Journal of Computational Biophysics and Chemistry 20, no. 07 (October 7, 2021): 687–705. http://dx.doi.org/10.1142/s2737416521500411.
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Nanoclusters such as [Formula: see text][Formula: see text] have received increased attention due to their diverse applications in the fields of optoelectronics and energy storage. In this paper, we have investigated a series of alkaline earth metal (AEM)-encapsulated [Formula: see text][Formula: see text] nanoclusters for hydrogen adsorption. Thermodynamic adsorption parameters, optical and nonlinear optical properties were investigated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. Encapsulation of AEMs (Be, Mg and Ca) is an effective strategy to improve the NLO reaction and thermodynamic and adsorption properties of [Formula: see text][Formula: see text] nanoclusters. The adsorption energies ranging from [Formula: see text]26.57[Formula: see text]kJ/mol to [Formula: see text]213.33[Formula: see text]kJ/mol for the three guests (Be, Mg and Ca) capsulated [Formula: see text][Formula: see text] nanoclusters are observed. The adsorption energy is affected by the size of the nanocage. Therefore, Ca- and Mg-encapsulated cages show higher values of adsorption energy. Overall, an increase in adsorption energy ([Formula: see text][Formula: see text]kJ/mol to [Formula: see text]91.06[Formula: see text]kJ/mol) is observed for (Be, Mg and Ca) encapsulated [Formula: see text][Formula: see text] nanoclusters compared to untreated [Formula: see text][Formula: see text] and H2-[Formula: see text][Formula: see text] cages. Moreover, adsorption of hydrogen on AEMs encapsulated in [Formula: see text][Formula: see text] leads to a decrease in the HOMO-LUMO energy gap with an enhancement of linear and nonlinear hyperpolarizability. All hydrogen-adsorbed AEMs [Formula: see text][Formula: see text] nanocages exhibit large [Formula: see text] and [Formula: see text] values, suggesting that these systems are potential candidates for optical materials. Various geometrical parameters such as frontier molecular orbitals (FMOs), partial density of states, global quantum descriptor of reactivity, natural bond orbital testing and molecular electrostatic strength analyses were performed to investigate the thermodynamic stability of all the studied systems. The results obtained confirmed that the designed systems are suitable for hydrogen storage. Therefore, we recommend that these systems be investigated for their hydrogen storage and optical properties.
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Liu, Xingbo, Hanchen Tian, and Wenyuan Li. "(Invited) Proton‐Conducting Solid Oxide Electrolysis Cells for Hydrogen Production - Materials Design and Catalyst Surface Engineering." ECS Meeting Abstracts MA2022-02, no. 49 (October 9, 2022): 1907. http://dx.doi.org/10.1149/ma2022-02491907mtgabs.
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Solid oxide steam electrolysis cell, a promising electrical-chemical conversion device for the next generation efficient hydrogen production and energy storage, has been actively studied because of their high energy conversion efficiencies and prospective applications as electrochemical reactors. After decades of research on protonic ceramic materials, remarkable advances have been made in the protonic ceramic electrochemical cells (PCECs) air electrode and electrolyte. However, the existing air electrodes are far from satisfying the requirements of practical applications, a series of issues, including the lack of active and durable electrodes, greatly limit the commercialization. To date, the systematic development of triple conducting catalysts remains abstruse because of the challenges of characterizing protonic behavior. A quantitative properties assessment and prediction on protonic properties of perovskite are still not available. Starting with a computational fluid dynamic modeling on the protonic ceramic electrochemical cells (PCECs) air electrode, we focused on the materials design of air electrode materials by employing model guidance, operating durability optimization by electrode structure engineering, as well as the air electrode surface tailoring to overcome the most rate-limiting step. Thus, the electrochemical performance and durability of PCEC care comprehensively improved. The fabrication methods, characterization techniques with electrochemical performance are presented. Further work plans and implications are proposed regarding optimizing the structure of materials, preparation technology, and better understanding the role of these triple conductors. This research is expected to provide an in-depth understanding and offer avenues in the rational design of PCEC with long operational life and high energy/power density in the near future.
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Sunkara, Mahendra Kumar. "Plasma-molten Metal and/or Liquid Interactions for Materials/Chemical Processing." ECS Meeting Abstracts MA2020-01, no. 17 (May 1, 2020): 1106. http://dx.doi.org/10.1149/ma2020-01171106mtgabs.
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Several grand challenges in energy storage and conversion need the discovery of functional materials that many agree will be composed of complex compositions at nanoscale. In this regard, plasma based materials processing has been shown to be promising for combinatorial techniques and scalable processing. The use of plasma oxidation of liquid precursors allows for creation of metastable complex oxide particles with compositional control.1 A number of examples will be discussed in which the above two techniques are currently being used for accelerating the development of a variety of catalysts including electrocatalysts and materials for storage applications. This talk will highlight our efforts to understand the role of plasmas under two categories: (a) the synergistic effects hydrogen and nitrogen plasma interactions with molten metals;2 and (b) the oxygen plasma-liquid droplet interactions.3 To gain insights into these mechanisms we have studied the interaction of hydrogen and nitrogen plasmas with low melting point metals, primarily with gallium. Absorption/desorption experiments as well as theoretical-computational calculations were performed. Experiments have shown an increment of adsorbed gaseous species into the molten metal in the presence of plasmas. In the case of oxygen plasma-liquid droplet interactions for creating complex oxides, the role of solvated electrons, oxygen radicals and heating effects will be discussed. Finally, the use of plasmas for achieving liquid phase epitaxial growth of GaN and related materials will be discussed.4 Author acknowledge primary funding support from NSF Solar Project (DMS 1125909), and NSF EPSCoR (1355438). References 1. P. Ajayi, S. Kumari, D. Jaramillo-Cabanzo, J. Spurgeon, J. Jasinski and M.K. Sunkara, “A rapid and scalable method for making mixed metal oxide alloys for enabling accelerated materials discovery”, J. of Materials Research, 31 (11), 1596-1607(2016) 2. L. Carreon, D.F. Jaramillo-Cabanzo, I. Chaudhuri, M. Menon and M.K. Sunkara, “Synergistic interactions of H2 and N2 with molten gallium in the presence of plasma”, Journal of Vacuum Science and Technology A, 36, 021303 (2018). 3. P. Ajayi, M. Z. Akram, W. H. Paxton, J. B. Jasinski and M. K. Sunkara, “Nucleation and Growth Mechanisms During Complex Oxide Formation Using Plasma Oxidation of Liquid Precursors”, Submitted (2019) 4. Jaramillo, J. Jasinski and M. Sunkara, “Liquid Phase Epitaxial Growth of Gallium Nitride”, Crystal Growth and Design, 19, 11, 6577-6585(2019)
Dissertations / Theses on the topic "Hydrogen Storage Materials - Computational Studies"
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Srepusharawoot, Pornjuk. "Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed Systems." Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-132875.
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This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. However, one disadvantage of these materials is their very weak interaction with adsorbed hydrogen molecules. Hence, for any feasible applications, the hydrogen interaction energy of these materials must be enhanced. In metal organic frameworks, approaches for improving the hydrogen interaction energy are opening the metal oxide cluster and decorating hydrogen attracting metals, e.g. Li, at the adsorption sites of the host. In covalent organic framework-1, the effects of the H2-H2 interaction are also found to play a significant role for enhancing the hydrogen adsorption energy. Moreover, ab initio molecular dynamics simulations reveal that hydrogen molecules can be trapped in the host material due to the blockage from adjacent adsorbed hydrogen molecules. In light metal hydride systems, hydrogen ions play two different roles, namely they can behave as "promoter" and "inhibitor" of Li diffusion in lithium imide and lithium amide, respectively. By studying thermodynamics of Li+ and proton diffusions in the mixture between lithium amide and lithium hydride, it was found that Li+ and proton diffusions inside lithium amide are more favorable than those between lithium amide and lithium hydride. Finally, our results show that the ground state configuration of BeC2 and MgC2 consists of five-membered carbon rings connected through a carbon atom forming an infinitely repeated chain surrounded by Be/Mg ions, whereas the stable crystal structure of the CaC2, SrC2 and BaC2 is the chain type structure, commonly found in the alkaline earth dicarbide systems.Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 712
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Mueller, Timothy Keith. "Computational studies of hydrogen storage materials and the development of related methods." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42138.
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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2007.Includes bibliographical references (p. 193-199).
Computational methods, including density functional theory and the cluster expansion formalism, are used to study materials for hydrogen storage. The storage of molecular hydrogen in the metal-organic framework with formula unit Zn40(02C-C6H6-COD3 is considered. It is predicted that hydrogen adsorbs at five sites near the metal-oxide cluster, in good agreement with recent experimental data. It is also shown that the metal-oxide cluster affects the electronic structure of the organic linker, qualitatively affecting the way in which hydrogen binds to the linker. Lithium imide (Li2NH), a material present in several systems being considered for atomic hydrogen storage, is extensively investigated. A variation of the cluster expansion formalism that accounts for continuous bond orientations is developed to search for the ground state structure of this material, and a structure with a calculated energy lower than any known is found. Two additional discrete cluster expansions are used to predict that the experimentally observed phase of lithium imide is metastable at temperatures below approximately 200 K and stabilized primarily by vibrational entropy at higher temperatures. A new structure for this low-temperature phase that agrees well with experimental data is proposed. A method to improve the predictive power of cluster expansions through the application of statistical learning theory is developed, as are related algorithms. The Bayesian approach to regularization is used to show that by taking advantage of the prior expectation that cluster expansions are local, the convergence and prediction properties of cluster expansions can be significantly improved.
(cont.) A variety of methods to generate cluster expansions are evaluated on three different binary systems. It is suggested that a good method to generate cluster expansions is to use a prior distribution that penalizes the ECI for larger clusters more and has few parameters. It is shown that the generalized cross-validation score can be an efficient and effective substitute for the leave-one-out cross-validation score when searching for a good set of parameters for the prior distribution. Finally it is shown that the Bayesian approach can also be used to improve the convergence and prediction properties of cluster expansions for surfaces, nanowires, nanoparticles, and certain defects.
by Timothy K. Mueller.
Ph.D.
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Larsson, Peter. "Computational Studies of Nanotube Growth, Nanoclusters and Cathode Materials for Batteries." Doctoral thesis, Uppsala universitet, Materialteori, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-108261.
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Density functional theory has been used to investigate cathode materials for rechargeable batteries, carbon nanotube interactions with catalyst particles and transition metal catalyzed hydrogen release in magnesium hydride nanoclusters. An effort has been made to the understand structural and electrochemical properties of lithium iron silicate (Li2FeSiO4) and its manganese-doped analogue. Starting from the X-ray measurements, the crystal structure of Li2FeSiO4 was refined, and several metastable phases of partially delithiated Li2FeSiO4 were identified. There are signs that manganese doping leads to structural instability and that lithium extraction beyond 50% capacity only occurs at impractically high potentials in the new material. The chemical interaction energies of single-walled carbon nanotubes and nanoclusters were calculated. It is found that the interaction needs to be strong enough to compete with the energy gained by detaching the nanotubes and forming closed ends with carbon caps. This represents a new criterion for determining catalyst metal suitability. The stability of isolated carbon nanotube fragments were also studied, and it is argued that chirality selection during growth is best achieved by exploiting the much wider energy span of open-ended carbon nanotube fragments. Magnesium hydride nanoclusters were doped with transition metals Ti, V, Fe, and Ni. The resulting changes in hydrogen desorption energies from the surface were calculated, and the associated changes in the cluster structures reveal that the transition metals not only lower the desorption energy of hydrogen, but also seem to work as proposed in the gateway hypothesis of transition metal catalysis.
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Kelkar, T. "Computational study of hydrogen storage materials for fuel cells." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2009. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2757.
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Ma, Zhu. "First-principles study of hydrogen storage materials." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/22672.
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Thesis (Ph. D.)--Physics, Georgia Institute of Technology, 2008.Committee Chair: Mei-Yin Chou; Committee Member: Erbil, Ahmet; Committee Member: First, Phillip; Committee Member: Landman, Uzi; Committee Member: Wang, Xiao-Qian.
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Sheppard, Drew A. "Hydrogen storage studies of mesoporous and titanium based materials." Thesis, Curtin University, 2008. http://hdl.handle.net/20.500.11937/1164.
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Concerns over green house gas emissions and their climate change effects have lead to a concerted effort into environmental friendly technologies. One such emphasis has been on the implementation of the hydrogen economy. There are four major impediments to the implementation of a hydrogen economy: hydrogen production, distribution, storage and conversion. This thesis is focused on exploring the hydrogen storage problem. Hydrogen can be stored by a wide range of methods. One of these methods involves using a secondary material that stores hydrogen by either physisorbing hydrogen onto its surfaces or by reacting with it to form a new compound. Of the wide variety of materials that can interact with hydrogen, three different materials were chosen; (1) nano-structured materials of high surface area; mesoporous silica (MCM-41) and titanate nanotubes, and (2) hydrides of Ti-Mg-Ni alloys. Results of the hydrogen on mesoporous silica (MCM-41) showed 1 wt.% H[subscript]2 to a maximum of 2 wt.% H[subscript]2 for 500 to 1060 m2/g surface area, respectively, at 77 K. Doping these samples with Al or Zn did not make an appreciable difference but rather they reduced the surface area available for hydrogen adsorption. Adorption of hydrogen at room temperature was neglifible (0.1 wt.% up to an equilibrium pressure of 5 MPa). Sodium titanate nanotubes showed hydrogen adsorption that increased with increasing hydrogen pressure at 77 K. Hydrogen adsorption reached 0.4 wt.% at an hydrogen equilibrium pressure of 2.6 MPa. Exchange of sodium ions in the titanate nanotubes with Zn and Li did not have an impact on hydrogen adsorption.However, partial substitution of Na ions for H ions resulted in an increase in hydrogen adsorption from 0.4 wt.% to 0.8 wt.% while decreasing the pressure required for maximum hydrogen uptake from 2.6 MPa to 0.5 MPa at 77 K. Desorption from this sample also showed strong hysteresis indicating hydrogen adsorption into the interlayer spacing of the nanotube wall. Hydrogen adsorption at room temperature was negligible for all samples being below 0.1 wt.%, up to a hydrogen equilibrium pressure of 5 MPa. Ti-Mg-Ni alloys are interest as 11 wt.% hydrogen has been reported in the literature; specifically for Ti53Mg47Ni20. Samples with various stoichiometries of Ti, Mg and Ni were produced via balling and their hydrogen sorption properties examined. Measured hydrogen absorption ranged from 2.5 wt.% to 5.0 wt.%. Measurements were hindered by the high temperature (723 K) used during the activation process. The high temperature ensured decomposition of titanium hydride but resulted in the vaporisation and deposition of magnesium on the sample cell filter. This had the duel effect of reducing the total hydrogen absorption and to sporadically block the sample cell filter. However, in those cases where the hydrogen flow was not impeded, absorption kinetics were measured to be extremely rapid. For example, greater than 95 % of the total hydrogen uptake of 3.7 wt.% for the sample ball-milled in the molar ratio of 65:133:20 (Ti:Mg:Ni) occurred within 60 seconds at room temperature.However, the low equilibrium pressure meant a negligible amount of hydrogen could be desorbed at this temperature. X-ray diffraction revealed that after hydriding, the samples comprised varius mixtures of MgH[subscript]2, TiH[subscript]2 and hydrides of the intermetallic compounds Mg[subscript]2Ni and Ti[subscript]2Ni. The amount of each of these hydride phases changed according the intial starting stoichiometries of each sample.
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Martin, Gregory Stephen Bernard. "Solid-state nuclear magnetic resonance studies of hydrogen storage materials." Thesis, University of Nottingham, 2014. http://eprints.nottingham.ac.uk/14108/.
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Currently, solid-state nuclear magnetic resonance (NMR) methodology is still evolving. However, this thesis focuses on the application of NMR methods to improving the understanding of solid-state hydrogen storage materials. In particular, this thesis demonstrates how NMR can provide a unique perspective on materials from a molecular level, complementary to other analytical techniques. All of this work has been done in collaboration with other research groups, so effort has been made to interpret the NMR results recorded here in the context of the synthetic methods used and results obtained from other analytical techniques. Firstly, chapter 1 contains a review on the necessity and challenges of storing hydrogen. Then a complete review of the relevant NMR theory and methodology will be given in chapter 2, before turning attention to its application to specific hydrogen storage systems in subsequent chapters. Chapter 3 studies the metal organic frameworks (MOF): NOTT-207, NOTT-201 and NOTT-209 as potential storage systems. Static 7Li studies elucidated the change in the lithium co-ordination environment upon desolvation, necessarily unblocking the pores for gas sorption. Chapter 4 contains a multi-nuclear study on the LiBH4/MgH2 system. In the first part, static 7Li NMR reveals the effects of ball milling (particle grain size reduction) on lithium ion diffusion; for the hexagonal (high temperature) structure of LiBH4. Evidence is also found for significant lithium ion diffusion in the orthorhombic (low temperature) structure. Then in the second part of chapter 4, 1H, 6Li, 7Li, 11B and 25Mg ex situ magic angle spinning experiments were used to follow the route of decomposition, analysing the effects of varying reaction temperature, pressure and sample stoichiometry. The different phases present at different stages in the amorphous intermediates and products were elucidated, in particular it was possible to show the necessary thermodynamic conditions for the [B12H12]2-intermediate formation. Chapter 5 uses static 7Li NMR to study the Li-N-H system. Firstly, Li3N nanowires are characterised in terms of lithium ion diffusion, with an improvement to diffusion being found upon nano-structuring. Then bulk Li2NH and dual phase Li2NH/LiNH2 are also characterised with respect to lithium ion diffusion, and analysis suggests hopping occurs between tetrahedral sites. Since the three systems studied in this thesis are different, each chapter will contain all the background scientfic information and conclusions relevant to the NMR results of the system under consideration. Finally, chapter 6 will summarise and conclude as a whole in the context of the technological importance of this work.
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Moss, Jared B. "Computational and Experimental Studies on Energy Storage Materials and Electrocatalysts." DigitalCommons@USU, 2019. https://digitalcommons.usu.edu/etd/7537.
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With the growing global population comes the ever-increasing consumption of energy in powering cities, electric vehicles, and portable devices such as cell-phones. While the power grid is used to distribute energy to consumers, the energy sources needed to power the grid itself are unsustainable and inefficient. The primary energy sources powering the grid, being fossil fuels, natural gas, and nuclear, are unsustainable as the economically-accessible reserves are continually depleted in exchange for detrimental emissions and air-pollutants. Cleaner, renewable sources, such as solar, wind, and hydroelectric, are intermittent and unreliable during the peak hours of energy usage, that is dawn and dusk. However, during waking hours and nighttime sleeping hours, energy consumption plummets resulting in substantial losses of potential energy as these intermittent energy providers do not have the infrastructure to store unused energy. Therefore, the research and development of efficient energy storage materials and renewable energy sources is critical to meet the needs of society in their fundamental operation while reducing harmful emissions. The research presented in this thesis focuses on selected energy storage materials and electrocatalysts as attractive technology for sustainable and benign renewable energy chemistry. Specifically, (1) theoretical studies on magnesium chloride / aluminum chloride electrolytes provide insight for further development of Mg batteries; (2) theoretical and experimental studies on viologen derivatives for organic redox flow batteries advance the development of these two-electron storage systems; and (3) a new iron(II) polypyridine catalyst that was found to electrochemically reduce CO2 to produce renewable fuels such as carbon monoxide (CO), hydrogen (H2), and methane (CH4), as well as promote the photochemical CO2-to-methane conversion with visible light.
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Hussain, Tanveer. "Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics." Doctoral thesis, Uppsala universitet, Institutionen för fysik och astronomi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-206938.
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The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. But the transformation towards the hydrogen-based economy is hindered by the unavailability of suitable storage medium for hydrogen. First principles calculations based on density functional theory has been employed in this thesis to investigate the structures modelling and thermodynamics of various efficient materials capable of storing hydrogen under chemisorption and physisorption mechanisms. Thanks to their high storage capacity, abundance and low cost, metal hydride (MgH2) has been considered as promising choice for hydrogen storage. However, the biggest drawback is their strong binding with the absorbed hydrogen under chemisorption, which make them inappropriate for operation at ambient conditions. Different strategies have been applied to improve the thermodynamics including doping with light and transitions metals in different phases of MgH2 in bulk form. Application of mechanical strain along with Al, Si and Ti doping on MgH2 (001) and (100) surfaces has also been found very useful in lowering the dehydrogenation energies that ultimately improve adsorption/desorption temperatures. Secondly, in this thesis, two-dimensional materials with high surface area have been studied for the adsorption of hydrogen in molecular form (H2) under physisorption. The main disadvantage of this kind of storage is that the adsorption of H2 with these nanostructures likes graphane, silicene, silicane, BN-sheets, BC3 sheets are low and demand operation at cryogenic conditions. To enhance the H2 binding and attain high storage capacity the above-mentioned nanostructures have been functionalized with light metals (alkali, alkaline) and polylithiated species (OLi2, CLi3, CLi4). The stabilities of the designed functional materials for H2 storage have been verified by means of molecular dynamics simulations.
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Knick, Cory. "Modeling the Exfoliation Rate of Graphene Nanoplatelet Production and Application for Hydrogen Storage." Wright State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=wright1347767528.
Full textBooks on the topic "Hydrogen Storage Materials - Computational Studies"
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George, Thomas F. Computational studies of new materials II: From ultrafast processes and nanostructures to optoelectronics, energy storage and nanomedicine. Singapore: World Scientific, 2011.
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Yartys, Volodymyr, Yuriy Solonin, and Ihor Zavaliy. HYDROGEN BASED ENERGY STORAGE: STATUS AND RECENT DEVELOPMENTS. Institute for Problems in Materials Science, 2021. http://dx.doi.org/10.15407/materials2021.
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The book presents the recent achievements in the use of renewable energy sources, chemical processes, biomaterials for the efficient production of hydrogen, its storage and use as a fuel in the FC-based power systems. Novel results were obtained within two research programs, namely, the NATO Science for Peace G5233 project “Portable Energy Supply” (2017-21) and the priority program of the NAS of Ukraine "Development of scientific principles of the production, storage and use of hydrogen in autonomous energy systems" (2019-21). The priority program was implemented by the leading institutes of the National Academy of Sciences of Ukraine and contained three focus areas: efficient materials and technologies for the production, storage and use of hydrogen. This includes the development of new functional materials for the fuel cells and the application of the latter in autonomous power supply systems. 4-years NATO's project was implemented by a consortium led by the Institute for Energy Technology (Coordinator; NATO country - Norway) together with the institutes from the NATO partner country – Ukraine – belonging to the NAS of Ukraine: Physico-Mechanical Institute, Institute for Problems of Materials Science and Institute of General and Inorganic Chemistry. The work included the studies of H2 generation by the hydrolysis of MgH2, Al and NaBH4, analysis of the mechanisms of these processes and selection of the most efficient catalyzers. The project successfully developed a system integrating hydrolysis process and a PEM fuel cell.
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Narlikar, A. V., and Y. Y. Fu, eds. Oxford Handbook of Nanoscience and Technology. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533060.001.0001.
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This volume highlights engineering and related developments in the field of nanoscience and technology, with a focus on frontal application areas like silicon nanotechnologies, spintronics, quantum dots, carbon nanotubes, and protein-based devices as well as various biomolecular, clinical and medical applications. Topics include: the role of computational sciences in Si nanotechnologies and devices; few-electron quantum-dot spintronics; spintronics with metallic nanowires; Si/SiGe heterostructures in nanoelectronics; nanoionics and its device applications; and molecular electronics based on self-assembled monolayers. The volume also explores the self-assembly strategy of nanomanufacturing of hybrid devices; templated carbon nanotubes and the use of their cavities for nanomaterial synthesis; nanocatalysis; bifunctional nanomaterials for the imaging and treatment of cancer; protein-based nanodevices; bioconjugated quantum dots for tumor molecular imaging and profiling; modulation design of plasmonics for diagnostic and drug screening; theory of hydrogen storage in nanoscale materials; nanolithography using molecular films and processing; and laser applications in nanotechnology. The volume concludes with an analysis of the various risks that arise when using nanomaterials.
Book chapters on the topic "Hydrogen Storage Materials - Computational Studies"
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Le, Viet-Duc, and Yong-Hyun Kim. "Energy Storage: Hydrogen." In Computational Approaches to Energy Materials, 131–48. Oxford, UK: John Wiley & Sons Ltd, 2013. http://dx.doi.org/10.1002/9781118551462.ch5.
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Majzoub, Eric H. "Computational Discovery of Hydrogen Storage Compounds." In Computational Studies of New Materials II, 481–502. WORLD SCIENTIFIC, 2011. http://dx.doi.org/10.1142/9789814287197_0018.
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Miwa, Kazutoshi. "Computational Materials Design for Hydrogen Storage." In Multiscale Simulations for Electrochemical Devices, 1–23. Jenny Stanford Publishing, 2020. http://dx.doi.org/10.1201/9780429295454-1.
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Klein, R. A., H. A. Evans, B. A. Trump, T. J. Udovic, and C. M. Brown. "Neutron scattering studies of materials for hydrogen storage." In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2021. http://dx.doi.org/10.1016/b978-0-12-823144-9.00028-5.
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Dornheim, Martin. "Thermodynamics of Metal Hydrides: Tailoring Reaction Enthalpies of Hydrogen Storage Materials." In Thermodynamics - Interaction Studies - Solids, Liquids and Gases. InTech, 2011. http://dx.doi.org/10.5772/21662.
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Walker, G., Mohamed Bououdina, Z. X. Guo, and D. Fruchart. "Overview on Hydrogen Absorbing Materials." In Handbook of Research on Nanoscience, Nanotechnology, and Advanced Materials, 312–42. IGI Global, 2014. http://dx.doi.org/10.4018/978-1-4666-5824-0.ch013.
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Hydrogen is a promising and clean fuel for transportation and domestic applications, but is difficult to store. Many systems have been investigated in order to improve the maximum hydrogen storage capacity (reversibility), high kinetics, moderate equilibrium pressure and/or decomposition temperature, and better cyclability. In this chapter, a review of studies related to stability of Zr-based Laves phase system as well as in-situ neutron diffraction investigation, the kinetics of TiFe, surface treatment of LaNi5 system, mechanically alloyed Mg-based hydrides, and graphite nanofibers are reported.
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Maiyelvaganan, K. R., M. Janani, K. Gopalsamy, M. K. Ravva, M. Prakash, and V. Subramanian. "Studies on hydrogen storage in molecules, cages, clusters, and materials: A DFT study." In Atomic Clusters with Unusual Structure, Bonding and Reactivity, 213–35. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-12-822943-9.00019-x.
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Pradhan, Renuka, and Upakarasamy Lourderaj. "Computational Studies on the Excited-State Intramolecular Proton Transfer in Five-Membered-Ring Hydrogen-Bonded Systems." In Hydrogen-Bonding Research in Photochemistry, Photobiology, and Optoelectronic Materials, 155–78. WORLD SCIENTIFIC (EUROPE), 2019. http://dx.doi.org/10.1142/9781786346087_0007.
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Yeetsorn, Rungsima, and Yaowaret Maiket. "Hydrogen Fuel Cell Implementation for the Transportation Sector." In Hydrogen Implementation in Transportation Sector [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.95291.
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Global transportation possesses have compelling rationales for reducing the consumption of oil, emissions of carbon dioxide, and noise pollution. Transitions to alternative transportation technologies such as electric vehicles (EVs) have gained increased attention from the automotive industries. A fuel cell electric vehicle (FCEV) occupying a hydrogen engine is one of the most stupendous technologies, since it is suitable for a large-scale transportation. However, its performance limitations are in question due to voltage degradation in long term operations through steady conditions under constant load and dynamic working conditions. Other drawbacks of using fuel cells in EVs are energy balances and management issues necessary for vehicle power and energy requirements. An efficient solution to accommodate driving behavior like dynamic loads comprises of hybridizing PEMFCs with energy storage devices like supercapacitors and batteries. This opening chapter reviews the projected gist of FCEV status; considers the factors that are going to affect how FCEVs could enter commercialization, including the importance of fuel cells for EV technologies; the degradation diagnoses using accelerated stress test (AST) procedures; FCEV hybridization; and the contribution of an energy storage device for charging EVs. The article also addresses case studies relating to material degradation occurring from driving behavior. Information about material degradation can be compiled into a database for the improvement of cell component performance and durability, leading to the creation of new materials and new fuel cell hybridization designs. To support the growth of EV technologies, an energy storage is required for the integrated alternative electricity generations. A redox flow battery is considered as a promising candidate in terms of attractive charging station for EVs or HEVs.
Conference papers on the topic "Hydrogen Storage Materials - Computational Studies"
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Hormaza Mejia, Nohora A., and Jack Brouwer. "Gaseous Fuel Leakage From Natural Gas Infrastructure." In ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-88271.
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Hydrogen has often been studied as a possible fuel of the future due to its capabilities to support zero emissions and sustainable energy conversion. Hydrogen can be used in a fuel cell to generate electricity at high efficiencies and with zero emissions. In addition, hydrogen can be renewably produced via electrolysis reactions that are powered from otherwise curtailed renewable energy. One possible means of storing and delivering renewable hydrogen is to inject it into the existing natural gas (NG) system and thus decarbonize gas end-uses. The NG system has potential to serve as a storage, transmission and distribution system for renewably produced hydrogen. Despite the potential of hydrogen to reduce the carbon intensity of the NG system, the unique characteristics of hydrogen (low molecular weight, high diffusivity, lower volumetric heating value, propensity to embrittle pipeline materials) has led to justified concerns over the safety of introducing hydrogen blends into the NG system. While many studies have attempted to quantitatively predict leakage rates of hydrogen using classical fluid mechanics theories, such as Hagen-Poiseuille flow, there have been limited studies which quantitatively assess gaseous fuel leakage to support the predictions made from theoretical analyses and computations. In this paper we present a summary of the literature related to gaseous fuel leakage and results from preliminary experiments which support the idea that entrance effects may significantly affect gaseous fuel leakage from practical leak scenarios such as NG fittings, resulting in similar leakage rates between hydrogen and NG.
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Avila, Raudel O., Md S. Islam, and Pavana Prabhakar. "Thermal Gradient on Hybrid Composite Propellant Tank Materials at Cryogenic Temperatures." In ASME 2016 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/imece2016-65727.
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Cryogenic tanks are devices that are commonly used to store extremely low temperature fluids, usually in their liquid state. Cryogenic fuel tanks carry cryogenic propellants such as liquid oxygen, liquid methane or liquid hydrogen, at subfreezing temperatures in its condensed form in order to generate highly combustible liquids. This type of tank is exposed to an extremely cold temperature in its interior and to ambient temperature on its external surface resulting in large temperature gradient across the thickness of the wall. In this paper, hybrid textile composites with carbon and Kevlar® fabric are explored as means to reduce the influence of thermal gradient in order to enhance the material performance when cryogenic propellant fuels are stored in spacecraft applications. Previous initial studies of tensile and flexural tests have indicated that carbon and Kevlar® textile composites are suitable materials for cryogenic temperatures. The pristine mechanical properties of carbon composites changed within a maximum of 3–4% after initial cryogenic exposure during the fueling stage, while 17% for Kevlar® composites. Computational models of hybrid carbon-Kevlar® composites were subjected to cryogenic temperature (77 K) to investigate the effect of exposure for extended periods and to aid in the design of optimum layups for the same. Six optimal combinations were selected that resulted in low interface stresses and lower number of peak stresses through the thickness of the laminate. These layups were deduced to perform better compared to other layups due to lesser susceptibility to delamination type failure upon cryogenic exposure. Experimental investigation of the chosen hybrid composites has revealed few optimum combinations for use in tanks. As a next step, computational analysis of cryogenic exposure to only one surface of hybrid composites was performed to simulate the composite wall containing the liquid fuel. Based on the suggestions from the computational models, experiments to determine optimum designs of the composite wall were conducted. An ABS plastic insulating holder was computationally designed and 3D printed to hold the specimens such that only one surface is exposed to LN2. A total of eight composite layups were exposed to liquid nitrogen using the plastic holder to study their response to thermal gradient cryogenic exposure. Based on the results obtained computationally and supported by experiments, optimum hybrid layups of composites to sustain cryogenic exposure were determined.
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He, Siyi. "Computational research method of nanostructured hydrogen storage materials." In International Conference on Sustainable Technology and Management (ICSTM 2022), edited by Xilong Qu. SPIE, 2022. http://dx.doi.org/10.1117/12.2644688.
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Smith, Sheriden, and Young Ho Park. "Hydrogen Storage Using Carbon Nanostructures." In ASME 2015 Pressure Vessels and Piping Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/pvp2015-45019.
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Carbon nanostructures were reported to be very promising materials for hydrogen storage, and a great deal of interest has been focused on adsorption of molecular hydrogen in carbon nanostructures. Although many experimental results for hydrogen storage in carbon nanostructures were reported, corresponding theoretical studies have not been developed and adsorption mechanisms have not been fully identified. Better understanding of molecular level phenomena provides clues to designing hydrogen storage that performs better. Atomic simulations are useful in the evaluation of hydrogen storage capacity of carbon nanotubes. In this paper, molecular simulations of hydrogen physisorption in carbon nanotubes were conducted. Hydrogen density distribution near carbon nanotubes was studied, and hydrogen storage capability is determined by computing hydrogen to carbon atom ratio. The peak hydrogen concentration around the nanostructures was simulated to be located relatively consistently around 3 angstroms away from each nanostructure.
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Ojwang’, J. G. O., Rutger van Santen, Gert Jan Kramer, Adri C. T. van Duin, William A. Goddard, Theodore E. Simos, George Maroulis, George Psihoyios, and Ch Tsitouras. "Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH." In SELECTED PAPERS FROM ICNAAM-2007 AND ICCMSE-2007: Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2997304.
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Park, Y. H., and I. Hijazi. "EAM Potential for Hydrogen Storage Application." In ASME 2017 Pressure Vessels and Piping Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/pvp2017-65845.
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Palladium is capable of storing a large atomic percent of hydrogen at room temperature and allows for hydrogen to diffuse with a high mobility. These unique properties make it an efficient storage medium for hydrogen and hydrogen isotopes, such as tritium, a byproduct of nuclear reaction. Palladium thus can be used for applications where fast diffusion and large storage density are important. Better understanding of molecular level phenomena such as hydride phase transformation in the metal and the effect of defects in the materials provides clues to designing metal hydrides that perform better. Atomic simulations are useful in the evaluation of palladium-hydrides (Pd-H) systems as changes in composition can be more easily explored than with experiments. However, the complex behavior of the Pd-H system such as phase miscibility gap presents a huge challenge to developing accurate computational models. In this paper, we present the palladium hydride potentials to investigate and identify the relevant physical mechanisms necessary to describe the absorption of hydrogen within a metal lattice.
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Pourpoint, Timothe´e L., Aaron Sisto, Kyle C. Smith, Tyler G. Voskuilen, Milan K. Visaria, Yuan Zheng, and Timothy S. Fisher. "Performance of Thermal Enhancement Materials in High Pressure Metal Hydride Storage Systems." In ASME 2008 Heat Transfer Summer Conference collocated with the Fluids Engineering, Energy Sustainability, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/ht2008-56450.
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Over the past two years, key issues associated with the development of realistic metal hydride storage systems have been identified and studied at Purdue University’s Hydrogen Systems Laboratory, part of the Energy Center at Discovery Park. Ongoing research projects are aimed at the demonstration of a prototype large-scale metal hydride tank that achieves fill and release rates compatible with current automotive use. The large-scale storage system is a prototype with multiple pressure vessels compatible with 350 bar operation. Tests are conducted at the Hydrogen Systems Lab in a 1000 ft2 laboratory space comprised of two test cells and a control room that has been upgraded for hydrogen service compatibility. The infrastructure and associated data acquisition and control systems allow for remote testing with several kilograms of high-pressure reversible metal hydride powder. Managing the large amount of heat generated during hydrogen loading directly affects the refueling time. However, the thermal management of hydride systems is problematic because of the low thermal conductivity of the metal hydrides (∼ 1 W/m-K). Current efforts are aimed at optimizing the filling-dependent thermal performance of the metal hydride storage system to minimize the refueling time of a practical system. Combined heat conduction within the metal hydride and the enhancing material particles, across the contacts of particles and within the hydrogen gas between non-contacted particles plays a critical role in dissipating heat to sustain high reaction rates during refueling. Methods to increase the effective thermal conductivity of metal hydride powders include using additives with substantially higher thermal conductivity such as aluminum, graphite, metal foams and carbon nanotubes. This paper presents the results of experimental studies in which various thermal enhancement materials are added to the metal hydride powder in an effort to maximize the effective thermal conductivity of the test bed. The size, aspect ratio, and intrinsic thermal conductivity of the enhancement materials are taken into account to adapt heat conduction models through composite nanoporous media. Thermal conductivity and density of the composite materials are measured and enhancement metrics are calculated to rate performance of composites. Experimental results of the hydriding process of thermally enhanced metal hydride powder are compared to un-enhanced metal hydride powder and to model predictions. The development of the Hydrogen Systems Laboratory is also discussed in light of the lessons learned in managing large quantities of metal hydride and high pressure hydrogen gas.
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Tamburello, David, Bruce Hardy, Claudio Corgnale, Martin Sulic, and Donald Anton. "Cryo-Adsorbent Hydrogen Storage Systems for Fuel Cell Vehicles." In ASME 2017 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/fedsm2017-69411.
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Numerical models for the evaluation of cryo-adsorbent based hydrogen (H2) storage systems for fuel cell vehicles were developed and validated against experimental data. These models simultaneously solve the equations for the adsorbent thermodynamics together with the conservation equations for heat, mass, and momentum. The models also use real gas thermodynamic properties for hydrogen. Model predictions were compared to data for charging and discharging both activated carbon and MOF-5™ systems. Applications of the model include detailed finite element analysis simulations and full vehicle-level system analyses. The full system models were used to compare prospective system design performance given specific options, such as the adsorbent materials, pressure vessel types, internal heat exchangers, and operating conditions. The full vehicle model, which also allows the user to compare adsorbent systems with compressed gas, metal hydride, and chemical hydrogen storage systems, is based on an 80 kW fuel cell with a 20 kW battery evaluated using standard drive cycles. This work is part of the Hydrogen Storage Engineering Center of Excellence (HSECoE), which brings materials development and hydrogen storage technology efforts together to address onboard hydrogen storage in light duty vehicle applications. The HSECoE spans the design space of the vehicle requirements, balance of plant requirements, storage system components, and materials engineering. Theoretical, computational, and experimental efforts are combined to evaluate, design, analyze, and scale potential hydrogen storage systems and their supporting components against the Department of Energy (DOE) 2020 and Ultimate Technical Targets for Hydrogen Storage Systems for Light Duty Vehicles.
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Tamburello, David, Bruce Hardy, Martin Sulic, Matthew Kesterson, Claudio Corgnale, and Donald Anton. "Compact Cryo-Adsorbent Hydrogen Storage Systems for Fuel Cell Vehicles." In ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/power2018-7474.
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Numerical models for the evaluation of cryo-adsorbent based hydrogen storage systems for fuel cell vehicles were developed and validated against experimental data. These models simultaneously solve the conservation equations for heat, mass, and momentum together with the equations for the adsorbent thermodynamics. The models also use real gas thermodynamic properties for hydrogen. Model predictions were compared to data for charging and discharging both MOF-5™ and activated carbon systems. Applications of the model include detailed finite element analysis simulations as well as full vehicle-level system analyses. The present work provides an overview of the compacted adsorbent MOF-5™ storage prototype system, as well as a detailed computational analysis and its validation using 2-liter prototype test system. The results of these validated computational analyses are then projected to a full scale vehicle system, based on an 80 KW fuel cell with a 20 kW battery. This work is part of the Hydrogen Storage Engineering Center of Excellence (HSECoE), which brings materials development and hydrogen storage technology efforts address onboard hydrogen storage in light duty vehicle applications. The HSECoE spans the design space of the vehicle requirements, balance of plant requirements, storage system components, and materials engineering. Theoretical, computational, and experimental efforts are combined to evaluate, design, analyze, and scale potential hydrogen storage systems and their supporting components against the Department of Energy (DOE) 2020 and Ultimate Technical Targets for Hydrogen Storage Systems for Light Duty Vehicles.
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Riahi, Adil, Sara Algurab, Marcel Otto, Erik Fernandez, Jayanta Kapat, Joshua Schmitt, and Swati Saxena. "Numerical Performance Study of Adsorption Based Hydrogen Storage System in Silica Aerogel." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-82711.
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Abstract The purpose of this paper is to investigate the thermodynamics of the adsorption/desorption processes of hydrogen on silica aerogel. Hydrogen is a promising alternative fuel for gas turbines as it is carbon free and an excellent energy storage medium. However, the storage of hydrogen itself presents some challenges when stored in liquid or gaseous states. Thus, storing hydrogen in its adsorbed state provides a potential pathway to large scale economic hydrogen storage. The adsorption process is based on weak Van Der Waals forces that make the adsorbate (hydrogen) stick to the adsorbent surface (Silica Aerogel). A 2D CFD model was elaborated to examine the temperature and pressure changes along the adsorption/desorption processes. A grid independence analysis was conducted on meshes ranging from 5000 to 100000 nodes resulted in a similarity of thermodynamic properties after 80000 nodes. The Dubinin-Astakhov (D-A) model was adopted to determine the change in the quantity adsorbed with changing Temperature and pressures. The D-A model declared promising results when implemented in various adsorption studies. The simulation revealed an exothermic and endothermic processes during the adsorption and desorption respectively. A change in temperature during the storage/ discharge of (ΔT = 95K) provides an estimate of the amount of heat to be removed or added during the adsorption and desorption processes. The choice of silica aerogel resides on its feature of being among the lightest materials existing on earth which makes our system suitable for hydrogen storage in transportation. Furthermore, it is largely available and affordable. The outcome of this research can be extrapolated to several gas/silica aerogel combinations’ comparisons. This will be the focus of the upcoming research studies. Additionally, small storage units could provide healthcare applications with breathing air or oxygen packs, diving, space, and aircraft life support would also benefit from this storage technology which endows the system with a portability trait.
Reports on the topic "Hydrogen Storage Materials - Computational Studies"
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Yelon, William B. In-Situ Neutron Diffraction Studies of Complex Hydrogen Storage Materials. Office of Scientific and Technical Information (OSTI), May 2013. http://dx.doi.org/10.2172/1079211.
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