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Auteur : Grafiati
Publié le 7 septembre 2023

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1

Catlow, C. R. A., Z. X. Guo, M. Miskufova, S. A. Shevlin, A. G. H. Smith, A. A. Sokol, A. Walsh, D. J. Wilson et 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 (28 juillet 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 et Zhongfang Chen. « Computational studies on hydrogen storage in aluminum nitride nanowires/tubes ». Nanotechnology 20, no 21 (6 mai 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 et Hermawan K. Dipojono. « Graphite as A Hydrogen Storage in Fuel Cell System : Computational Material Study for Renewable Energy ». Jurnal ILMU DASAR 17, no 2 (1 février 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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4

Ravindran, P., P. Vajeeston, H. Fjellvåg et A. Kjekshus. « Chemical-bonding and high-pressure studies on hydrogen-storage materials ». Computational Materials Science 30, no 3-4 (août 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 et Parsaoran Siahaan. « Encapsulation of Vitamin C in Sesame Liposomes : Computational and Experimental Studies ». Open Chemistry 17, no 1 (24 août 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 et Jiangfeng Song. « A High-Throughput Computational Study on the Stability of Ni- and Ti-Doped Zr2Fe Alloys ». Energies 15, no 7 (22 mars 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 et 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 (23 novembre 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 et 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 (7 octobre 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 et 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 (9 octobre 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 (1 mai 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)
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Sharma, P. K., V. Verma, J. Chattopadhyay et G. Vinod. « Large eddy fire simulation applications from nuclear industry ». Kerntechnik 86, no 4 (1 août 2021) : 260–72. http://dx.doi.org/10.1515/kern-2020-0052.

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Abstract A computational study has been carried out for predicting the behaviour of a pool fire source using the field-model based code Fire Dynamics Simulator (FDS). Time dependent velocity and temperature fields are predicted along with the resulting changes in the plume structure and its width. Firstly, a grid study was performed to find out the best grid size for this purpose. Then calculations were done which showed a very good agreement with earlier reported experimental based correlations for the temperature of the plume region. These studies have been extended to use this field-model based tools for modelling particular separate effect phenomena like puffing frequency and to validate against experimental data. There are several applications in nuclear industry like room fires, wildland fires, smoke or ash disposal, hydrogen transport in nuclear reactor containment, natural convection in building flows etc. In this paper the use of FDS with the advanced Large Eddy Simulation (LES) based CFD turbulence model is described for various applications: Fire simulation for Alpha storage, Bhabhatran teletherapy, pool fire for transport casks, fire PSA of a representative NPP, exhaust air fan buildings of a process plant and smoke dispersion in large fires around NPPs.
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Wilson, George E., Ieuan Seymour, Andrea Cavallaro, Stephen Skinner et Ainara Aguadero. « Screening Ruddlesden-Popper (n=1) Oxide Materials for Thermochemical Water Splitting By Density Functional Theory ». ECS Meeting Abstracts MA2022-01, no 36 (7 juillet 2022) : 1595. http://dx.doi.org/10.1149/ma2022-01361595mtgabs.

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Thermochemical redox reactors store concentrated solar power by thermally inducing an oxygen deficiency within a metal oxide structure. The metal oxide’s affinity for reoxidation allows it to facilitate the splitting of H2O or CO2 to produce H2 or CO for syngas formation.[1] Typically, high temperatures (>1400 °C) are used to drive the reduction of the benchmark material, CeO2, [2] however there is motivation to lower this temperature and investigate new metal oxides capable of larger fuel productions. Perovskite materials have been thoroughly investigated due to their crystallographic stability and ability to accommodate relatively large oxygen deficiencies. Emery et al. [3] conducted a wide computational screening of this family of materials based on a few simple thermodynamic parameters originally proposed by Meredig and Wolverton. [4] Herein, we extend these previous studies and investigate the A2BO4 Ruddlesden-Popper (RP) oxides family [5], layered perovskites, that have previously demonstrated fast redox kinetics and large oxygen storage as solid oxide fuel cell cathodes.[6] A combination of screening parameters based on charge neutrality, Goldschmidt tolerance and computed defect formation energy, identified 38 possible RP candidate materials. One of which - Ca2MnO4-δ – was taken forward to experimental testing due to its Earth abundant elements. The powder was synthesized via a modified Pechini method and thermal analysis experiments demonstrated thermally driven oxygen evolution from 800 to 1200 °C equating to a non-stoichiometry of δ=0.18. High-temperature X-ray diffraction alluded to the formation of a CaMn2O4 secondary phase above 1075 °C, therefore consequent thermochemical water splitting cycles were carried out at a maximum of 1000 °C. Oxidation under steam at 800 °C demonstrated good hydrogen production volumes, although gas production on further cycles was limited by particle sintering observed by scanning electron microscopy. Further investigations aim to understand and improve the cyclability and kinetics under different reaction temperatures and humidity. This study outlines, with experimental validation, how computational screening can be used to find future suitable RP candidates for thermochemical water splitting whose performance can be further improved with doping strategies and morphological adaptation. References [1] Scheffe J. R. and Steinfeld A., Materials Today, (2014), 17, 341-348 [2] Chueh W. C., et al., Science, (2010), 330, 1797–1801 [3] Emery A., et al., Chem. Mater. (2016), 28, 5621−5634 [4] Meredig B. and Wolverton C., Phys. Rev. B: Condens. Mater. Phys. (2009), 80, 245119. [5] Ruddlesden S. N. and Popper P., Acta Crystallogr., (1957), 10, 538-539 [6] Ghorbani-Moghadam T., et al, Ceram. Int., (2018), 44, 21238–21248
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Ogawa, Hiroshi. « Computational Study of Hydrogen Storage Materials ». Materia Japan 52, no 7 (2013) : 342–45. http://dx.doi.org/10.2320/materia.52.342.

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Chen, Bin Hao, Yi Wu Chao et Cheng Chi Wang. « Tuning the Torsion Mechanical Properties of Carbon Nanotube by Feeding H2 Molecules ». Applied Mechanics and Materials 479-480 (décembre 2013) : 75–79. http://dx.doi.org/10.4028/www.scientific.net/amm.479-480.75.

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Carbon nanotubes (CNTs) have been proposed as one of the most promising materials for nanoelectro-mechanical system due to high elastic modulus, high failure strength and excellent resilience [1,. Recent development of many-body interaction [3, made possible realistic molecular dynamics (MD) simulations of carbon-made systems. We carried out such studies for carbon nanotubes under generic modes of mechanical load: axial compression, bending, and torsion. A singular behavior of the nanotube energy at certain levels of strain corresponds to abrupt change in morphology. In this letter, we report the torsional instability analysis of single wall carbon nanotube filled with hydrogen via molecular dynamics simulations. The simulations are carried out at a temperature 77K which previous study obtained the hydrogen storage inside CNT at this condition [A. C. Dillo. Here we use atomistic simulations to study a flexible surface narrow carbon nanotube with tube diameters 10.8 Å. According to conventional physisorption principles, the gas-adsorption performance of a porous solid is maximized when the pores are no larger than a few molecular diameters [8]. Under these conditions, the potential fields produced at the wall overlap to produce a stronger interaction force than that observed in adsorption on a simple plane. However, the mechanisms responsible for the adsorption and transportation of hydrogen in nanoporous solids or nanopores are not easily observed using experimental methods. As a result, the use of computational methods such as molecular dynamics (MD) or Monte Carlo (MC) simulations have emerged as the method of choice for examining the nanofluidic properties of liquids and gases within nanoporous materials [9,1. Several groups have performed numerical simulations to study the adsorption of water in CNTs [11-1, while others have investigated the diffusion of pure hydrocarbon gases and their mixtures through various SWNTs with diameters ranging from 2 ~ 8 nm [17-19] or the self-and transport diffusion coefficients of inert gases, hydrogen, and methane in infinitely-long SWNTs [20-21]. In general, the results showed that the transport rates in nanotubes are orders of magnitude higher than those measured experimentally in zeolites or other microporous crystalline solids. In addition, it has been shown that the dynamic flow of helium and argon atoms through SWNTs is highly dependent on the temperature of the nanotube wall surface [22]. Specifically, it was shown that the flow rate of the helium and argon atoms, as quantified in terms of their self-diffusion coefficients, increased with an increasing temperature due to the greater thermal activation effect. Previous MD simulations of the nanofluidic properties of liquids and gases generally assumed the nanoporous material to have a rigid structure. However, if the nanoporous material is not in fact rigid, the simulation results may deviate from the true values by several orders of magnitude. Several researchers have investigated the conditions under which the assumption of a rigid lattice is, or is not, reasonable [23, 24]. In general, the results showed that while the use of a rigid lattice was permissible in modeling the nanofluidic properties of a gas or liquid in an unconfined condition, a flexible lattice assumption was required when simulating the properties of a fluid within a constrained channel. Moreover, in real-world conditions, the thermal fluctuations of the CNT wall atoms impact the diffusive behavior of the adsorbed molecules, and must therefore be taken into account. This study performs a series of MD simulations to investigate the transport properties of hydrogen molecules confined within a narrow CNT with a diameter of 10.8 Å (~ 1 nm) at temperatures ranging from 100 ~ 800 K and particle loadings of 0.01~1 No/Å. To ensure the validity of the simulation results, the MD model assumes the tube to have a flexible wall. Hydrogen molecules are treated as spherical particles. In performing the simulations, the hydrogen molecules are assumed to have a perfectly spherical shape. In addition, the interactions between the molecule and the CNT wall atoms and the interactions between the carbon atoms within the CNT wall are modeled using the Lennard-Jones potential [25,2. The simulations focus on the hydrogen adsorption within the SWNT not adsorption in the interstices or the external surface of nanotube bundles.
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Li, Ming, Qing Tang et Zhen Zhou. « Recent Computational Explorations for Nanostructured Hydrogen Storage Materials ». Journal of Computational and Theoretical Nanoscience 8, no 12 (1 décembre 2011) : 2398–405. http://dx.doi.org/10.1166/jctn.2011.1971.

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Selvam, P., B. Viswanathan, C. S. Swamy et V. Srinivasan. « Surface Studies of Some Hydrogen Storage Materials* ». Zeitschrift für Physikalische Chemie 164, Part_2 (janvier 1989) : 1199–206. http://dx.doi.org/10.1524/zpch.1989.164.part_2.1199.

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Ozolins, V., A. R. Akbarzadeh, H. Gunaydin, K. Michel, C. Wolverton et E. H. Majzoub. « First-principles computational discovery of materials for hydrogen storage ». Journal of Physics : Conference Series 180 (1 juillet 2009) : 012076. http://dx.doi.org/10.1088/1742-6596/180/1/012076.

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Giza, K. « Electrochemical studies of LaNi4.3Co0.4Al0.3 hydrogen storage alloy ». Intermetallics 34 (mars 2013) : 128–31. http://dx.doi.org/10.1016/j.intermet.2012.11.014.

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Martinho, Diogo, Jóhannes Hansen, Chungen Yin et Torsten Berning. « A Feasibility Study of Placing a Heated Turbulence Grid in Front of an Air-Cooled Fuel Cell Stack in Freezing Conditions ». ECS Meeting Abstracts MA2022-01, no 35 (7 juillet 2022) : 1512. http://dx.doi.org/10.1149/ma2022-01351512mtgabs.

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The telecommunications industry is growing fast, and the air-cooled fuel cell is a promising alternative to the diesel-gensets as a backup power system. These systems are required to operate in freezing conditions where temperatures can be as low as -40°C, and they are usually located in remote areas where they can not be easily accessed. Berning proposed the placement of a turbulence grid in front of an air-cooled fuel cell stack to improve the heat transfer and thereby the performance, since the performance of the fuel cells was restricted due to the membrane overheating[1]. In an experimental study, Al Shakhshir et al. measured a performance increase of over 30% by placing a turbulence grid before an air-coiled fuel cell stack [2]. Then, Berning and Knudsen studied how the performance of the fuel cell would be affected while operating in different climate regions [3]. Additionally, previous studies allocated a turbulence inducing grid in front of the cathode inlet of the fuel cell where the main goal was to improve the heat transfer between the air and the components to achieve higher performances of the fuel cell while keeping the operating temperature in a good range [4] and how the design of this turbulence inducing grid would affect the cell [5]. Besides the use of a turbulence grid, this paper aims to analyze how the effect of the freezing ambient temperature can be reduced by pre-heating the incoming fuel cell air. A feasibility study is developed where different temperature differences and four different grid designs where the number of grid pores and its thickness are varied. The aims of this project were to identify feasible surface temperatures of the grid while having a reasonable consumption of fuel cell power to be provided to the grid and heated it up. A three-dimensional, steady state numerical analysis has been conducted on these grid dimensions where the computational domain considered was a single cathode channel where the gas diffusion layer would be the bottom surface, and the bipolar plate is to remain walls. Four different grid dimensions, namely grids with one and two millimeters of thickness and six 1 mm2 pores and grids with one and two millimeters of thickness and twenty-four 0.17 mm2 pores, have been considered. The outside temperature has been varied from -20 °C to 0 °C and heated up to 5 °C before air flow enters the cathode. The goal of this study is to better understand the temperature of the turbulence grid that is required to pre-heat the incoming air and thus conclude, which materials are suited. A parametric study was conducted, and with the last designed grid the best result was achieved. Preheating the air by 10°C, a surface temperature around 236°C was predicted. The fuel cell power usage would be approximately 30% of the total provided by fuel cell. It is possible to conclude the surface area of a single grid is not sufficient, leading to too high temperatures. A possibility could be having two staggered grids. Finally, an energy storage system could be used to provide this additional power required, avoiding such consumption of hydrogen and its slow dynamic response. [1] Berning T. A Numerical Investigation of Heat and Mass Transfer in Air-Cooled Proton Exchange Membrane Fuel Cells. InFluids Engineering Division Summer Meeting 2019 Jul 28 (Vol. 59032, p. V002T02A030). American Society of Mechanical Engineers. [2] Shakhshir SA, Gao X, Berning T. An experimental study of the effect of a turbulence grid on the stack performance of an air-cooled proton exchange membrane fuel cell. Journal of Electrochemical Energy Conversion and Storage. 2020 Feb 1;17(1):011006. [3] Berning T, Knudsen Kær S. A thermodynamic analysis of an air-cooled proton exchange membrane fuel cell operated in different climate regions. Energies. 2020 Jan;13(10):2611. [4] Lind A, Yin C, Berning T. A Computational Fluid Dynamics Analysis of Heat Transfer in an Air-Cooled Proton Exchange Membrane Fuel Cell with Transient Boundary Conditions. ECS Transactions. 2020 Sep 8;98(9):255. [5] Pløger LJ, Fallah R, Al Shakhshir S, Berning T, Gao X. Improving the Performance of an Air-Cooled Fuel Cell Stack by a Turbulence Inducing Grid. ECS Transactions. 2018 Jul 23;86(13):77. Figure 1
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Li, Qinye, Min Yan, Yongjun Xu, Xiao Li Zhang, Kin Tak Lau, Chenghua Sun et Baohua Jia. « Computational Investigation of MgH2/NbOx for Hydrogen Storage ». Journal of Physical Chemistry C 125, no 16 (16 avril 2021) : 8862–68. http://dx.doi.org/10.1021/acs.jpcc.1c01554.

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Wadnerkar, Nitin S., Magnus Berggren et Igor Zozoulenko. « Exploring Hydrogen Storage in PEDOT : A Computational Study ». Journal of Physical Chemistry C 123, no 4 (11 janvier 2019) : 2066–74. http://dx.doi.org/10.1021/acs.jpcc.8b10812.

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Mantzaroudis, Vasileios K., et Efstathios E. Theotokoglou. « Computational Analysis of Liquid Hydrogen Storage Tanks for Aircraft Applications ». Materials 16, no 6 (10 mars 2023) : 2245. http://dx.doi.org/10.3390/ma16062245.

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During the last two decades, the use of hydrogen (H2) as fuel for aircraft applications has been drawing attention; more specifically, its storage in liquid state (LH2), which is performed in extreme cryogenic temperatures (−253 °C), is a matter of research. The motivation for this effort is enhanced by the predicted growth of the aviation sector; however, it is estimated that this growth could be sustainable only if the strategies and objectives set by global organizations for the elimination of greenhouse gas emissions during the next decades, such as the European Green Deal, are taken into consideration and, consequently, technologies such as hydrogen fuel are promoted. Regarding LH2 in aircraft, substantial effort is required to design, analyze and manufacture suitable tanks for efficient storage. Important tools in this process are computational methods provided by advanced engineering software (CAD/CAE). In the present work, a computational study with the finite element method is performed in order to parametrically analyze proper tanks, examining the effect of the LH2 level stored as well as the tank geometric configuration. In the process, the need for powerful numerical models is demonstrated, owing to the highly non-linear dependence on temperature of the involved materials. The present numerical models’ efficiency could be further enhanced by integrating them as part of a total aircraft configuration design loop.
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Deniz, Celal Utku. « Computational screening of zeolite templated carbons for hydrogen storage ». Computational Materials Science 202 (février 2022) : 110950. http://dx.doi.org/10.1016/j.commatsci.2021.110950.

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Wolverton, C., Donald J. Siegel, A. R. Akbarzadeh et V. Ozoliņš. « Discovery of novel hydrogen storage materials : an atomic scale computational approach ». Journal of Physics : Condensed Matter 20, no 6 (24 janvier 2008) : 064228. http://dx.doi.org/10.1088/0953-8984/20/6/064228.

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Ozolins, V., A. R. Akbarzadeh, H. Gunaydin, K. Michel, C. Wolverton et E. H. Majzoub. « ChemInform Abstract : First-Principles Computational Discovery of Materials for Hydrogen Storage ». ChemInform 41, no 52 (2 décembre 2010) : no. http://dx.doi.org/10.1002/chin.201052215.

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Tao, Shu Xia, Peter H. L. Notten, Rutger A. van Santen et Antonius P. J. Jansen. « DFT studies of hydrogen storage properties of Mg0.75Ti0.25 ». Journal of Alloys and Compounds 509, no 2 (janvier 2011) : 210–16. http://dx.doi.org/10.1016/j.jallcom.2010.09.091.

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Hájková, Pavlína, Jakub Horník, Elena Čižmárová et František Kalianko. « Metallic Materials for Hydrogen Storage—A Brief Overview ». Coatings 12, no 12 (24 novembre 2022) : 1813. http://dx.doi.org/10.3390/coatings12121813.

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The research and development of materials suitable for hydrogen storage has received a great deal of attention worldwide. Due to the safety risks involved in the conventional storage of hydrogen in its gaseous or liquid phase in containers and tanks, development has focused on solid-phase hydrogen storage, including metals. Light metal alloys and high-entropy alloys, which have a high potential for hydrogen absorption/desorption at near-standard ambient conditions, are receiving interest. For the development of these alloys, due to the complexity of their compositions, a computational approach using CALPHAD (Calculation of Phases Diagrams) and machine learning (ML) methods that exploit thermodynamic databases of already-known and experimentally verified systems are being increasingly applied. In order to increase the absorption capacity or to decrease the desorption temperature and to stabilize the phase composition, specific material preparation methods (HEBM—high-energy milling, HPT—high-pressure torsion) referred to as activation must be applied for some alloys.
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Vasiliu, Monica, Anthony J. Arduengo et David A. Dixon. « Computational Studies of the Properties of Azole·xBH3 Adducts for Chemical Hydrogen Storage Systems ». Journal of Physical Chemistry C 116, no 42 (16 octobre 2012) : 22196–211. http://dx.doi.org/10.1021/jp306600c.

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Staubitz, Anne, Maria Besora, Jeremy N. Harvey et Ian Manners. « Computational Analysis of Amine−Borane Adducts as Potential Hydrogen Storage Materials with Reversible Hydrogen Uptake ». Inorganic Chemistry 47, no 13 (juillet 2008) : 5910–18. http://dx.doi.org/10.1021/ic800344h.

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Palumbo, O., A. Paolone, P. Rispoli et R. Cantelli. « Novel materials for solid-state hydrogen storage : Anelastic spectroscopy studies ». Materials Science and Engineering : A 521-522 (septembre 2009) : 134–38. http://dx.doi.org/10.1016/j.msea.2008.09.146.

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Li, Qinye, Siyao Qiu, Chengzhang Wu, Kin Tak Lau, Chenghua Sun et Baohua Jia. « Computational Investigation of MgH2/Graphene Heterojunctions for Hydrogen Storage ». Journal of Physical Chemistry C 125, no 4 (20 janvier 2021) : 2357–63. http://dx.doi.org/10.1021/acs.jpcc.0c10714.

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Gao, Peng, Ji-wen Li et Guangzhao Wang. « Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials ». International Journal of Hydrogen Energy 46, no 48 (juillet 2021) : 24510–16. http://dx.doi.org/10.1016/j.ijhydene.2021.05.023.

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Yu, Shu-Yuan, Cheng-Gen Zhang et Jiaxing Zhang. « Computational Design of Nanobuilding Blocks Cr-Doped Carboranes as Hydrogen Storage Materials ». Journal of Computational and Theoretical Nanoscience 12, no 10 (1 octobre 2015) : 3390–94. http://dx.doi.org/10.1166/jctn.2015.4130.

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Mananghaya, Michael Rivera. « Titanium-decorated boron nitride nanotubes for hydrogen storage : a multiscale theoretical investigation ». Nanoscale 11, no 34 (2019) : 16052–62. http://dx.doi.org/10.1039/c9nr04578c.

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A multiscale computational technique from available quantum mechanical and Molecular Dynamics (MD) codes to user-subroutine computational fluid dynamics (CFD) files was applied to the H2 adsorption of Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects.
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Shane, David T., Robert L. Corey, Robert C. Bowman, Jr., Ragaiy Zidan, Ashley C. Stowe, Son-Jong Hwang, Chul Kim et Mark S. Conradi. « NMR Studies of the Hydrogen Storage Compound NaMgH3 ». Journal of Physical Chemistry C 113, no 42 (25 septembre 2009) : 18414–19. http://dx.doi.org/10.1021/jp906414q.

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Otomo, Toshiya, Kazutaka Ikeda et Takashi Honda. « Structural Studies of Hydrogen Storage Materials with Neutron Diffraction : A Review ». Journal of the Physical Society of Japan 89, no 5 (15 mai 2020) : 051001. http://dx.doi.org/10.7566/jpsj.89.051001.

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Xie, XiuBo, Chuanxin Hou, Chunguang Chen, Xueqin Sun, Yu Pang, Yuping Zhang, Ronghai Yu, Bing Wang et Wei Du. « First-principles studies in Mg-based hydrogen storage Materials : A review ». Energy 211 (novembre 2020) : 118959. http://dx.doi.org/10.1016/j.energy.2020.118959.

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Kamazawa, Kazuya, Masakazu Aoki, Tatsuo Noritake, Kazutoshi Miwa, Jun Sugiyama, Shin-ichi Towata, Mamoru Ishikiriyama, Samantha K. Callear, Martin O. Jones et William I. F. David. « In-Operando Neutron Diffraction Studies of Transition Metal Hydrogen Storage Materials ». Advanced Energy Materials 3, no 1 (13 septembre 2012) : 39–42. http://dx.doi.org/10.1002/aenm.201200390.

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Pichierri, Fabio. « Binding of molecular hydrogen to halide anions : A computational exploration of eco-friendly materials for hydrogen storage ». Chemical Physics Letters 519-520 (janvier 2012) : 83–88. http://dx.doi.org/10.1016/j.cplett.2011.11.038.

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Ciureanu, M., D. H. Ryan, J. O. Ström‐Olsen et M. L. Trudeau. « Electrochemical Studies of Hydrogen Storage in Amorphous Ni64Zr36 Alloy ». Journal of The Electrochemical Society 140, no 3 (1 mars 1993) : 579–84. http://dx.doi.org/10.1149/1.2056124.

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Kolesnik, M., T. Aliev et V. Likhanskii. « COMPUTATIONAL STUDY OF ZIRCONIUM HYDRIDES MORPHOLOGY AT WIDELY VARIED COOLING RATES ». PROBLEMS OF ATOMIC SCIENCE AND TECHNOLOGY. SERIES : NUCLEAR AND REACTOR CONSTANTS 2021, no 3 (26 septembre 2021) : 77–87. http://dx.doi.org/10.55176/2414-1038-2021-3-77-87.

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Computation study of the average zirconium hydride length on the cooling rate was performed using the precipitate nucleation and growth model. The cooling rate was varied in the range equal to six orders between typical values for the spent nuclear fuel dry storage conditions to values typical for laboratory tests modeling the dry storage. The calculations showed that as the cooling rate decreases, the hydrides concentration decreases, and their average length increases linearly on a double logarithmic scale. These dependencies have no limit if hydrides were abscended in the sample before the cooling began. If there were hydrides in the sample before the start of cooling, then they will grow and new hydrides will not nucleate in the limit of low cooling rates. For spent nuclear fuel dry storage, these results mean that if hydrides remain in the fuel claddings at the initial storage period, then hydrides morphology and hydrogen embrittlement at the end of the storage period are similar values gained under laboratory conditions with sufficiently slow cooling. If hydrides in fuel claddings are completely dissolved at the beginning of dry storage, then their length will be significantly greater than in laboratory tests at the end of the storage. Therefore, if the threshold values for the circumferential stresses are exceeded in fuel claddings, the hydrogen embrittlement can be expected to be higher than after faster cooling in typical laboratory studies. In this case, the hydrogen embrittlement assessment should be performed in a conservative approach assuming that radial hydrides have an average length equal to the thickness of the fuel cladding.
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Kulshreshtha, S. K., R. Sasikala, P. Suryanarayana, A. J. Singh et R. M. Iyer. « Studies on hydrogen storage material FeTi : Effect of Sn substitution ». Materials Research Bulletin 23, no 3 (mars 1988) : 333–40. http://dx.doi.org/10.1016/0025-5408(88)90006-2.

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Lazzarini, Andrea, Alessia Marino, Roberta Colaiezzi, Oreste De Luca, Giuseppe Conte, Alfonso Policicchio, Alfredo Aloise et Marcello Crucianelli. « Boronation of Biomass-Derived Materials for Hydrogen Storage ». Compounds 3, no 1 (14 mars 2023) : 244–79. http://dx.doi.org/10.3390/compounds3010020.

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In spite of the widespread range of hydrogen applications as one of the greenest energy vectors, its transportation and storage still remain among the main concerns to be solved in order to definitively kickstart a rapid takeoff of a sustainable H2 economy. The quest for a simple, efficient, and highly reversible release storage technique is a very compelling target. Many studies have been undertaken to increase H2 storage efficiency by exploiting either chemisorption or physisorption processes, or through entrapment on different porous solid materials as sorbent systems. Among these, biomass-derived carbons represent a category of robust, efficient, and low-cost materials. One question that is still open-ended concerns the correlation of H2 uptake with the kind and number of heteroatoms as dopant of the carbonaceous sorbent matrix, such as boron, aiming to increase whenever possible bonding interactions with H2. Furthermore, the preferred choice is a function of the type of hydrogen use, which may involve a short- or long-term storage option. In this article, after a brief overview of the main hydrogen storage methods currently in use, all the currently available techniques for the boronation of activated carbonaceous matrices derived from recycled biomass or agricultural waste are discussed, highlighting the advantages and drawbacks of each of them.
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Briki, Chaker, Dmitry Dunikov, Maha M. Almoneef, Ivan Romanov, Alexey Kazakov, Mohamed Mbarek et Jemni Abdelmajid. « Experimental and Theoretical Studies of Hydrogen Storage in LaNi4.4Al0.3Fe0.3 Hydride Bed ». Materials 16, no 15 (2 août 2023) : 5425. http://dx.doi.org/10.3390/ma16155425.

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In this article, the experimental measurements of the absorption/desorption P–C–T isotherms of hydrogen in the LaNi4.4Fe0.3Al0.3 alloy at different temperatures and constant hydrogen pressure have been studied using a numerical model. The mathematics equations of this model contain parameters, such as the two terms, nα and nβ, representing the numbers of hydrogen atoms per site; Nmα and Nmβ are the receptor sites’ densities, and the energetic parameters are Pα and Pβ. All these parameters are derived by numerically adjusting the experimental data. The profiles of these parameters during the absorption/desorption process are studied as a function of temperature. Thereafter, we examined the evolution of the internal energy versus temperature, which typically ranges between 138 and 181 kJmol−1 for the absorption process and between 140 and 179 kJmol−1 for the desorption process. The evolution of thermodynamic functions with pressure, for example, entropy, Gibbs free energy (G), and internal energy, are determined from the experimental data of the hydrogen absorption and desorption isotherms of the LaNi4.4Al0.3Fe0.3 alloy.
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Aslan, Neslihan, Christian Horstmann, Oliver Metz, Oleg Kotlyar, Martin Dornheim, Claudio Pistidda, Sebastian Busch, Wiebke Lohstroh, Martin Müller et Klaus Pranzas. « High-pressure cell for in situ neutron studies of hydrogen storage materials ». Journal of Neutron Research 21, no 3-4 (29 janvier 2020) : 125–35. http://dx.doi.org/10.3233/jnr-190116.

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Zacharia, Renju, et Sami ullah Rather. « Review of Solid State Hydrogen Storage Methods Adopting Different Kinds of Novel Materials ». Journal of Nanomaterials 2015 (2015) : 1–18. http://dx.doi.org/10.1155/2015/914845.

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Overview of advances in the technology of solid state hydrogen storage methods applying different kinds of novel materials is provided. Metallic and intermetallic hydrides, complex chemical hydride, nanostructured carbon materials, metal-doped carbon nanotubes, metal-organic frameworks (MOFs), metal-doped metal organic frameworks, covalent organic frameworks (COFs), and clathrates solid state hydrogen storage techniques are discussed. The studies on their hydrogen storage properties are in progress towards positive direction. Nevertheless, it is believed that these novel materials will offer far-reaching solutions to the onboard hydrogen storage problems in near future. The review begins with the deficiencies of current energy economy and discusses the various aspects of implementation of hydrogen energy based economy.
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Liang, Hui, Hao Zhang, Yi Zong, Heng Xu, Jun Luo, Xijun Liu et Jie Xu. « Studies of Ni-Mg catalyst for stable high efficiency hydrogen storage ». Journal of Alloys and Compounds 905 (juin 2022) : 164279. http://dx.doi.org/10.1016/j.jallcom.2022.164279.

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Yang, Xinglin, Wenxuan Li, Jiaqi Zhang et Quanhui Hou. « Hydrogen Storage Performance of Mg/MgH2 and Its Improvement Measures : Research Progress and Trends ». Materials 16, no 4 (14 février 2023) : 1587. http://dx.doi.org/10.3390/ma16041587.

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Due to its high hydrogen storage efficiency and safety, Mg/MgH2 stands out from many solid hydrogen storage materials and is considered as one of the most promising solid hydrogen storage materials. However, thermodynamic/kinetic deficiencies of the performance of Mg/MgH2 limit its practical applications for which a series of improvements have been carried out by scholars. This paper summarizes, analyzes and organizes the current research status of the hydrogen storage performance of Mg/MgH2 and its improvement measures, discusses in detail the hot studies on improving the hydrogen storage performance of Mg/MgH2 (improvement measures, such as alloying treatment, nano-treatment and catalyst doping), and focuses on the discussion and in-depth analysis of the catalytic effects and mechanisms of various metal-based catalysts on the kinetic and cyclic performance of Mg/MgH2. Finally, the challenges and opportunities faced by Mg/MgH2 are discussed, and strategies to improve its hydrogen storage performance are proposed to provide ideas and help for the next research in Mg/MgH2 and the whole field of hydrogen storage.
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Michaelson, Sh, R. Akhvlediani, A. Hoffman, A. Silverman et J. Adler. « Hydrogen in nano-diamond films : experimental and computational studies ». physica status solidi (a) 205, no 9 (septembre 2008) : 2099–107. http://dx.doi.org/10.1002/pssa.200879731.

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Pasquini, Luca. « Design of Nanomaterials for Hydrogen Storage ». Energies 13, no 13 (7 juillet 2020) : 3503. http://dx.doi.org/10.3390/en13133503.

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The interaction of hydrogen with solids and the mechanisms of hydride formation experience significant changes in nanomaterials due to a number of structural features. This review aims at illustrating the design principles that have recently inspired the development of new nanomaterials for hydrogen storage. After a general discussion about the influence of nanomaterials’ microstructure on their hydrogen sorption properties, several scientific cases and hot topics are illustrated surveying various classes of materials. These include bulk-like nanomaterials processed by mechanochemical routes, thin films and multilayers, nano-objects with composite architectures such as core–shell or composite nanoparticles, and nanoparticles on porous or graphene-like supports. Finally, selected examples of recent in situ studies of metal–hydride transformation mechanisms using microscopy and spectroscopy techniques are highlighted.
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