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Littérature scientifique sur le sujet « Adsorption, Density Functional Theory »

Auteur : Grafiati
Publié le 9 mars 2023
Mis à jour le 10 mars 2023

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Articles de revues sur le sujet "Adsorption, Density Functional Theory"

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Ravikovitch, Peter I., et Alexander V. Neimark. « Density Functional Theory Model of Adsorption Deformation ». Langmuir 22, no 26 (décembre 2006) : 10864–68. http://dx.doi.org/10.1021/la061092u.

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Schmidt, Matthias. « Density functional theory for random sequential adsorption ». Journal of Physics : Condensed Matter 14, no 46 (13 novembre 2002) : 12119–27. http://dx.doi.org/10.1088/0953-8984/14/46/316.

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Ahmad Zabidi, Noriza, Nazrul Ahmad Rosli, Hasan Abu Kassim et Keshav N. Shrivastava. « Density Functional Theory Adsorption of Atoms on Cytosine ». Malaysian Journal of Science 29, no 1 (29 avril 2010) : 62–72. http://dx.doi.org/10.22452/mjs.vol29no1.10.

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Karami, A. R. « Density functional theory study of acrolein adsorption on graphyne ». Canadian Journal of Chemistry 93, no 11 (novembre 2015) : 1261–65. http://dx.doi.org/10.1139/cjc-2015-0267.

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We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.
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Manzhos, Sergei, et Konstantinos Kotsis. « Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania : a Density Functional Theory – Time-Dependent Density Functional Theory Study ». MRS Advances 1, no 41 (2016) : 2795–800. http://dx.doi.org/10.1557/adv.2016.242.

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ABSTRACTThe adsorption 2-anthroic acid on titania has been shown to result in an interfacial charge transfer band, which makes this a promising interface for dye-sensitized solar cells with direct injection. Here, we model the adsorption of 2-anthroic acid on a TiO2 nanocluster exhibiting a (101)-like interface and compute light absorption properties of this system using for the first time a hybrid functional. The band alignment and the formation of interfacial charge transfer bands proposed in previous experimental and lower-level computational works are confirmed.
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Sun, Y., J. Hu, H. Jin, G. Yang et J. He. « Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach ». Journal of Physics : Conference Series 2047, no 1 (1 octobre 2021) : 012016. http://dx.doi.org/10.1088/1742-6596/2047/1/012016.

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Abstract This paper reports the molecular simulation of catalytic adsorption of the model compounds (simulated fatty acid and methanol) via the density functional theory (DFT) approach. The catalyst was prepared from an improved clean wet process using phosphorous rock as the raw materials. The adsorptions of the model compounds on the catalyst were simulated. The associated energies during adsorption were calculated. The proposed the detailed simulation offers great details of molecular adsorptions of the model compounds on the created crystallite lattice surface during adsorption.
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FANG, XIAOLIANG, XIAOLI FAN, RUNXIN RAN et PIN XIAO. « DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ON Au(111) SURFACE ». Surface Review and Letters 21, no 06 (décembre 2014) : 1450087. http://dx.doi.org/10.1142/s0218625x14500875.

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The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) on Au (111) surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were investigated. Adsorption energies and tilt angles of both 4-MBT and 4-EBT decrease with the increase of the coverage, and vdW interactions can affect the adsorption configuration and energy. More importantly, in the case of 4-EBT adsorption, we have studied the effects of ethyl group's orientation on the adsorption configuration and energy. Calculation results show that ethyl group's orientation has little effect on the adsorption energy, but changes the tilt angle by around 7°. Our calculations provide a deeper elucidation of the observed adsorption configuration for 4-EBT on Au (111).
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Ammar, H. Y., H. M. Badran, Ahmad Umar, H. Fouad et Othman Y. Alothman. « ZnO Nanocrystal-Based Chloroform Detection : Density Functional Theory (DFT) Study ». Coatings 9, no 11 (19 novembre 2019) : 769. http://dx.doi.org/10.3390/coatings9110769.

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We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results revealed that ZnO nanoclusters with a specific geometry and composition are promising candidates for chloroform-sensing applications.
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Prabowo, Wahyu Aji Eko, Supriadi Rustad, T. Sutojo, Nugraha, Subagjo et Hermawan Kresno Dipojono. « Methyl Butanoate Adsorption on MoS2 Surface : A Density Functional Theory Investigation ». MATEC Web of Conferences 156 (2018) : 06009. http://dx.doi.org/10.1051/matecconf/201815606009.

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Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO) or decarbonylation (DCO) processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT). This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.
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Supong, Aola, Upasana Bora Sinha et Dipak Sinha. « Density Functional Theory Calculations of the Effect of Oxygenated Functionals on Activated Carbon towards Cresol Adsorption ». Surfaces 5, no 2 (2 mai 2022) : 280–89. http://dx.doi.org/10.3390/surfaces5020020.

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The mechanism of adsorption of p-cresol over activated carbon adsorbent and the specific role of oxygen functional groups on cresol adsorption were studied using density functional theory (DFT) calculations. All the energy calculations and geometry optimization pertaining to DFT calculations were done using the B3LYP hybrid functional at basis set 6-31g level of theory in a dielectric medium of ε = 80 (corresponding to water). The interaction of cresol with different activated carbon models, namely pristine activated carbon, hydroxyl functionalized activated carbon, carbonyl functionalized activated carbon, and carboxyl functionalized activated carbon, were considered, and their adsorption energies corresponded to −416.47 kJ/mol, −54.73 kJ/mol, −49.99 kJ/mol, and −63.62 kJ/mol, respectively. The high adsorption energies suggested the chemisorptive nature of the cresol-activated carbon adsorption process. Among the oxygen functional groups, the carboxyl group tended to influence the adsorption process more than the hydroxyl and carbonyl groups, attributing to the formation of two types of hydrogen bonds between the carboxyl activated carbon and the cresol simultaneously. The outcomes of this study may provide valuable insights for future directions to design activated carbon with improved performance towards cresol adsorption.
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Thèses sur le sujet "Adsorption, Density Functional Theory"

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Mulakaluri, Narasimham. « Density functional theory investigation of water adsorption on the Fe3O4(001) surface ». Diss., lmu, 2010. http://nbn-resolving.de/urn:nbn:de:bvb:19-121376.

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Sayin, Ceren Sibel. « Density Functional Theory Investigation Of Tio2 Anatase Nanosheets ». Master's thesis, METU, 2009. http://etd.lib.metu.edu.tr/upload/12611075/index.pdf.

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In this thesis, the electronic properties of nanosheets derived from TiO2 anatase structure which acts as a photocatalyst, are investigated using the density functional theory. We examine bulk constrained properties of the nanosheets derived from the (001) surface and obtain their optimized geometries. We investigate properties of lepidocrocite-type TiO2 nanosheets and nanotubes of different sizes formed by rolling the lepidocrocite nanosheets. We show that the stability and the band gaps of the considered nanotubes increase with increasing diameter. We also study adsorption of Aun clusters with (n=1,2,3,4) on the clean and oxygen depleted lepidocrocite surface. Through systematic investigation of various cases we conclude that Au preferres O vacancy sites rather than clean surface in accordance with previous metal adsorption studies on TiO2 surfaces. For the clean surface, we observe that Au clusters with an odd number of atoms are weakly bonded and metallizes the system while even number of Au atoms results in small band gap semiconductors with relatively higher binding energies.
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Guhl, Hannes. « Density functional theory study of oxygen and water adsorption on SrTiO 3 (001) ». Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2011. http://dx.doi.org/10.18452/16276.

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Strontiumtitanat ist ein häufig untersuchtes Oxidmaterial, mit einem breiten Anwen- dungsgebiet z.B. in der Photokatalyse oder auch als Substratmaterial beim Wachstum ande- rer Oxidschichten. Dabei spielen chemische Prozesse an der Oberfläche eine herausragende Rolle, deren Kenntnis für eine tieferes Verständnis der genannten Anwendungen unentbehrlich ist. Darüberhinaus gibt es deutliche Hinweise darauf, dass diese Oberflächenprozesse sehr stark, u.a. von Wasserstoff und Wasser beeinflußt werden. Sowohl wegen der Relevanz als auch wegen der technischen Machbarkeit, stellt eine Untersuchung des Adsorptionsverhaltens von Sauerstoff und Wasserstoff mit Hilfe der Dichtefunktionaltheorie einen natürlichen Ausgangspunkt dar, um genaue Einblicke in die Prozesse auf der Oberfläche auf atomare Ebene zu gewinnen. Bei der Adsorption des Sauerstoffs und des Wassers ist gleichermaßen auffällig, dass die Bindungsenergien sehr stark durch langreichweitige Verzerrungen im Substratgitter beeinflußt werden, welche damit eine effektive repulsive Wechselwirkung der adsorbierten Spezies bewirken. Adsorbierte Sauerstoffatome bilden mit jeweils einem Sauerstoffatom des Subtrats ein „Quasi-Peroxid-anion“, wodurch das adsorbierte Sauerstoffatom einen Gitterplatz einnimmt, der nicht einem Sauerstoffplatz des Perovskitgitters entspricht. Im Gegensatz dazu wurden bei allen untersuchten atomaren Konfigurationen, die Wasser und Hydroxylgruppen enthielten, beobachtet, dass sich hier die adsorbierten Sauerstoffatome an den Plätzen des forgesetzten Perovskitgitters befinden. Bemerkenswert ist die spontane Dissoziation und Bildung eines Hydroxylpaares auf der Strontiumoxidterminierung während des Adsorption des Wassermoleküls. Auf der Titandioxidterminierung hingegen werden abhängig von der Bedeckung Wassermoleküle und Hydroxylgruppen beobachtet. Die Energetik, die diesem Verhalten zugrunde liegt, zeigt sehr gute Übereinstimmung mit den experimen- tellen Beobachtungen von Iwahori und Kollegen.
Strontium titanate is an extensively studied material with a wide range of application, for instance in photo-catalysis and most importantly, it is used as a substrate in growth of functional oxides. The surface chemistry is crucial and hence understanding the surface structure on atomic scale is essential for gaining insight into the fundamental processes in the aforementioned applications. Moreover, there exist a lot of evidence that this surface chemistry might be controlled to considerably by extrinsic species, such as residual hydrogen and water. Investigating the properties of water and oxygen on the strontium titanate surface is certainly a natural starting point for a theoretical study based on density functional theory, because these species are practically present on the surface on a wide range of experimental conditions and they are computationally feasible. For the oxygen and water adsorption the binding energy is controlled by long-range surface relaxations leading to an effective repulsion of the adsorbed specimen. The isolated oxygen ad-atom forms a covalently bonded “quasi-peroxide anion” in combination with a lattice oxygen atom. Contrariwise, in all investigated configurations containing water molecules and hydroxyl groups, the respective oxygen atoms assumed positions close to the oxygen sites of the continued perovskite lattice of the substrate. Most remarkably, on the strontium oxide termination, the water molecules adsorbs and dissociates effortlessly leading to the formation of a pair of hydroxyl groups. For the titanium dioxide termination, a coverage dependent adsorption mode is observed. Densely packings stabilize water molecules, whereas at lower coverage and finite temperatures the formation of hydroxyl groups is found. The energetics responsible for this behavior is consistent with recent experiments by Iwahori and coworkers.
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Han, Jeong Woo. « Density functional theory studies for separation of enantiomers of a chiral species by enantiospecific adsorption on solid surfaces ». Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/34848.

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The distinct response of biological systems to the two enantiomers of a chiral chemical has led to a large market for enantiopure pharmaceuticals and raised fundamental issues about the origin of biological homochirality. It is therefore important to understand the interactions of chiral molecules with chiral environments. Chiral environments associated with solid surfaces could potentially play a useful role in chirally specific chemical processing. There are a variety of routes for creating chiral solid surfaces. Surfaces of materials whose bulk crystal structure is enantiomorphic can be used as one type of chiral solid surfaces. Metal surfaces that are intrinsically chiral due to the presence of kinked surface steps provide another route for creating chiral solid surfaces. Alternatively, we can impart chirality onto surfaces by attaching irreversibly adsorbing chiral organic species on otherwise achiral surfaces. Understanding and ultimately controlling enantiospecific interactions of molecules on this kind of surfaces requires detailed insight into the adsorption geometries and energies of these complex interfaces. To tackle these issues, we performed density functional theory (DFT) calculations that have proved to be a useful tool for quantitative prediction of these effects. Besides our main topic above, we theoretically examine the effects of K atoms as a promoter coadsorbed with small molecules on Mo2C surfaces, a promising catalyst for a range of chemicals applications. Our results in this thesis provide fundamental information about these systems and demonstrate that using DFT for this purpose can be a useful means of identifying the phenomena that control chiral surface chemistry.
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Scaife, S. J. « The characterisation of porous carbons using computer modelling and experimental techniques ». Thesis, Bangor University, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.310862.

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KIM, BO GYEONG. « Mercury-Containing Species and Carbon Dioxide Adsorption Studies on Inorganic Compounds Using Density Functional Theory ». Diss., The University of Arizona, 2010. http://hdl.handle.net/10150/193659.

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The goal of this research is to obtain the adsorption mechanisms of toxic mercury-containing species (Hg, HgCl and HgCl2) and carbon dioxide (CO2) on inorganic solid surfaces using theoretically predicted results because experiments have been unable to unravel the involved issues. The understanding of the adsorption mechanisms of the mercury species and carbon dioxide from flue gases is important when considering mercury capture from coal-fired power plants, artisanal gold mining, and cement manufacturing industries. The current research attempts to explain each adsorption mechanism for mercury species, and those for carbon dioxide adsorption, on the surfaces through optimized geometries, energies and thermodynamic data.To investigate this research, density functional theory, which is one of useful tools for analyzing reactions on solid surfaces, was used to determine first principles-based theoretical adsorption models. Mainly, results from computational work indicate that mercury-containing species and carbon dioxide adsorption on calcium oxide surfaces and elemental mercury adsorption on a gehlenite surface are exothermic reactions. Calcium oxide is a promising adsorbent for oxidized mercury (HgCl and HgCl2), but not for elemental Hg. Interestingly, the elemental mercury, which is the major form (> 90%) in the flue gases of the coal-combustion power plants, is chemisorbed on a gehlenite surface, which is partially composed of calcium oxide and comes from a mineral transition at high temperature. Strong adsorption on this inorganic sorbent is enhanced at high temperatures even though this adsorption process is exothermic. In addition, CaO surfaces are effective at capturing CO2, generating calcium carbonate compounds at flue gas temperatures, and water vapor enhances its adsorbability due to a larger CO2 adsorption energy. The current research shows that inorganic sorbents are not only effective in removing the elemental and oxidized forms of mercury but also in mineralizing CO2 at high temperatures into a solid form. The mercury species and carbon dioxide adsorption mechanisms investigated in this research may be utilized in the application of more efficient mercury and carbon dioxide control technologies. Future work will examine the reaction transition state and predict the kinetic data of the carbonation reactions, and, additionally, may prove the hypothesis that H2O molecules play a role as catalysts, increasing reaction rates.
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Patra, Abhirup. « Surface properties, adsorption, and phase transitions with a dispersion-corrected density functional ». Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/516784.

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Physics
Ph.D.
Understanding the “incomprehensible” world of materials is the biggest challenge to the materials science community. To access the properties of the materials and to utilize them for positive changes in the world are of great interest. Often scientists use approximate theories to get legitimate answers to the problems. Density functional theory (DFT) has emerged as one of the successful and powerful predictive methods in this regard. The accuracy of DFT relies on the approximate form of the exchange-correlation (EXC) functional. The most complicated form of this functional can be as accurate as more complicated and computationally robust method like Quantum Monte Carlo (QMC), Random Phase Approximation (RPA). Two newest meta-GGAs, SCAN and SCAN+rVV10 are among those functionals. Instantaneous charge fluctuation between any two objects gives rise to the van der Waals (vdW) interactions (often termed as dispersion interactions). It is a purely correlation effect of the interacting electrons and thus non-local in nature. Despite its small magnitude it plays a very important role in many systems such as weakly bound rare-gas dimers, molecular crystals, and molecule-surface interaction. The traditional semi-local functionals can not describe the non-local of vdW interactions; only short- and intermediate-range of the vdW are accounted for in these functionals. In this thesis we investigate the effect of the weak vdW interactions in surface properties, rare-gas dimers and how it can be captured seamlessly within the semi-local density functional approximation. We have used summed-up vdW series within the spherical-shell approximation to develop a new vdW correction to the meta-GGA-MS2 functional. This method has been utilized to calculate binding energy and equilibrium binding distance of different homo- and hetero-dimers and we found that this method systematically improves the MGGA-MS2 results with a very good agreement with the experimental data. The binding energy curves are plotted using this MGGA-MS2, MGGA-MS2-vdW and two other popular vdW-corrected functionals PBE-D2, vdW-DF2. From these plots it is clear that our summed-up vdW series captures the long-range part of the binding energy curve via C6, C8, and, C10 coefficients. The clean metallic surface properties such as surface energy, work functions are important and often play a crucial role in many catalytic reactions. The weak dispersion interactions present between the surfaces has significant effect on these properties. We used LDA, PBE, PBSEsol, SCAN and SCAN+rVV10 to compute the clean metallic surface properties. The SCAN+rVV10 seamlessly captures different ranges of the vdW interactions at the surface and predicts very accurate values of surface energy ( ) , and work function (𝞥) and inter-layer relaxations (𝞭%). Our conclusion is adding non-local vdW correction to a good semi-local density functional such as SCAN is necessary in order to predict the weak attractive vdW forces at the metallic surface. The SCAN+rVV10 has also been employed to study the hydrogen evolution reaction (HER) on 1T-MoS2. We have chosen as a descriptor differential Gibbs free energy (𝚫 GH ) to understand the underlying mechanism of this catalytic reaction. Density functional theory calculations agree with the experimental findings. In the case of layered materials like 1T-MoS2, vdW interactions play an important role in hydrogen binding, that SCAN+rVV10 calculation was able to describe precisely. We have also used SCAN and SCAN+rVV10 functionals to understand bonding of CO on (111) metal surfaces, where many approximations to DFT fail to predict correct adsorption site and adsorption energy. In this case SCAN and SCAN+rVV10 do not show systematic improvements compared to LDA or PBE, rather, both SCAN and SCAN+rVV10 overbind CO more compared to PBE but less compared to the LDA. This overbinding of CO is associated with the incorrect charge transfer from metal to molecule and presumably comes from the density-driven self-interaction error of the functionals. In this thesis we assessed different semi-local functionals to investigate molecule surface systems of 𝞹-conjugated molecules (thiophene, pyridine) adsorbed on Cu(111), Cu(110), Cu(100) surfaces. We find the binding mechanism of these molecules on the metallic surface is mediated by short and intermediate range vdW interactions. Calculated values of binding energies and adsorbed geometries imply that this kind of adsorption falls in the weak chemisorption regime. Structural phase transitions due to applied pressure are very important in materials science. However, pressure induced structural phase transition in early lanthanide elements such as Ce are considered as abnormal first order phase transition. The Ce 𝝰-to-𝝲 isostructural phase transition is one of them. The volume collapse and change of magnetic properties associated with this transition are mediated by the localized f-electron. Semi-local density functionals like LDA, GGA delocalize this f-electron due to the inherent self-interaction error (SIE) of these functionals. We have tested the SCAN functional for this particular problem, and, it was found that the spin-orbit coupling calculations with SCAN not only predicts the correct magnetic ordering of the two phases, but also gives a correct minima for the high-pressure 𝝰-Ce phase and a shoulder for the low-pressure 𝝲-Ce phase.
Temple University--Theses
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Muscenti, Thomas Michael. « Density Functional Theory Study of Rutile SiO₂ Stishovite : An Electron Pair Description of Bulk and Surface Properties ». Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/10179.

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The bulk structure and the nonpolar, stoichiometric (110) surface of stishovite, rutile structure type SiO₂, has been studied using a first principles, density functional method. The geometric and electronic structure, including the density of states, charge density, and electron localization function for both the bulk and the surface have been examined. The electron pair properties of both bulk and surface-layer atoms were found to be similar to molecular analogs. The analogs allowed for the description of surface electronic structure using simple molecular models. The adsorption of hydrogen fluoride was studied on the (110) surface. The geometry optimized and electronic structure have been found for various initial geometries. Relaxed structures of certain initial geometries give dissociated hydrogen fluoride upon geometry optimization.
Master of Science
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Edwards, Angela Celeste. « Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory ». Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/71784.

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he interactions of the chemical warfare agent sulfur mustard with amorphous silica were investigated using electronic structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab initio calculations. The wB97XD and B97D functionals, which include functions to account for long-range dispersion interactions, were compared to experimental trends. The hydroxylated amorphous silica surface was approximated using a gas-phase silanol molecule and clusters containing a single hydroxyl moiety. Recent temperature programmed desorption experiments performed in UHV concluded that sulfur mustard and its less toxic mimics undergo molecular adsorption to amorphous silica. Hydrogen bonding can occur between surface silanol groups and either the sulfur or chlorine atom of the adsorbates, and the calculations indicate that the binding energies for the two hydrogen bond acceptors are similar. The adsorption of sulfur mustard and its mimics on silica also exhibits the presence of significant van der Waals interactions between alkyl of the adsorbates and the surface. These interactions, in combination with the formation of a hydrogen bond between a surface silanol group and the Cl or S atoms of the adsorbates, provide remarkably large binding energies.
Master of Science
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Widjaja, Hantarto. « Geometrical and orientation investigations on the electronic structures of elements adsorption on graphene via density functional theory ». Thesis, Widjaja, Hantarto (2016) Geometrical and orientation investigations on the electronic structures of elements adsorption on graphene via density functional theory. PhD thesis, Murdoch University, 2016. https://researchrepository.murdoch.edu.au/id/eprint/31440/.

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Nano-sized materials have promising contemporary and novel technological applications as they possess favourable properties due to quantum effects. The nano-sized graphene material exhibits remarkable electrical, optical, thermal and mechanical characteristics. Adding impurities or doping constitutes an effective way in fine-tuning properties of graphene for specific applications. This study aims to investigate the geometrical aspects of elements adsorption on graphene to produce more accurate models of the electronic structure of graphene as a result of the doping. Previous models investigated mainly the adsorption sites (bridge, hollow, top); however, they could not systematically explain certain phenomena, e.g. nonlinearity of band gaps to atomic ratios in oxygen-adsorbed graphene. We hypothesise that this is attributed to the positions and orientation of the adatoms (adsorbed elements) relative to one another, which is, in essence, a geometrical phenomenon. In the present study, geometrical investigations of elemental adsorption on graphene focused on side (single-, double-sided), site (bridge, hollow, top) and orientation (the position of adatom relative to one another and graphene). The computational simulations were conducted by using the generalized gradient approximation (GGA) functional within the density functional theory (DFT) framework. The VASP (Vienna Ab initio Simulation Package) software was utilised for all simulations. Trends in the elemental adsorption on graphene in terms of sides/sites/orientations are presented in terms of: binding energy (stability); migration (barrier) energy; adatom height; graphene distortion; Fermi energy; magnetization; charge transfer and energy band gap. The calculated results of 10 elements (Na, Mg, Al, Si, P, S, F, Cl, Br and I) adsorbed on pristine graphene indicate that the geometrical combination of side, site and orientation is vital in determining the most stable configuration of the adsorbed systems. This study reinforces the notion that the involvement of site/orientation of element (or functional group) is essential in future models of adsorption on graphene.
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Livres sur le sujet "Adsorption, Density Functional Theory"

1

Ramasami, Ponnadurai, dir. Density Functional Theory. Berlin, Boston : De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.

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Dreizler, Reiner M., et Eberhard K. U. Gross. Density Functional Theory. Berlin, Heidelberg : Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5.

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Gross, Eberhard K. U., et Reiner M. Dreizler, dir. Density Functional Theory. Boston, MA : Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0.

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Engel, Eberhard, et Reiner M. Dreizler. Density Functional Theory. Berlin, Heidelberg : Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7.

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F, Nalewajski R., dir. Density functional theory. Berlin : Springer, 1996.

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Gross, E. K. U. 1953-, Dreizler Reiner M, North Atlantic Treaty Organization. Scientific Affairs Division. et NATO Advanced Study Institute on Density Functional Theory (1993 : Il Ciocco, Italy), dir. Density functional theory. New York : Plenum Press, 1995.

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Gross, Eberhard K. U. Density Functional Theory. Boston, MA : Springer US, 1995.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg : Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg : Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-49842-2.

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Nalewajski, R. F., dir. Density Functional Theory II. Berlin/Heidelberg : Springer-Verlag, 1996. http://dx.doi.org/10.1007/bfb0016641.

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Chapitres de livres sur le sujet "Adsorption, Density Functional Theory"

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Gulati, Archa, et Rita Kakkar. « 6. DFT studies on storage and adsorption capacities of gases on MOFs ». Dans Density Functional Theory, sous la direction de Ponnadurai Ramasami, 83–112. Berlin, Boston : De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-006.

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Yatsyshin, Peter, et Serafim Kalliadasis. « Classical Density-Functional Theory Studies of Fluid Adsorption on Nanopatterned Planar Surfaces ». Dans Springer Proceedings in Mathematics & ; Statistics, 171–85. Cham : Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-76599-0_10.

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Yatsyshin, P., M. A. Durán-Olivencia et S. Kalliadasis. « Classical Density Functional Theory and Nanofluidics : Adsorption and the Interface Binding Potential ». Dans 21st Century Nanoscience – A Handbook, 14–1. Boca Raton, Florida : CRC Press, [2020] : CRC Press, 2020. http://dx.doi.org/10.1201/9780429347313-14.

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Huang, Yu-Wei, Ren-Shiou Ke, Wei-Chang Hao et Shyi-Long Lee. « An Evaluation of Density Functional Theory for CO Adsorption on Pt(111) ». Dans Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology, 195–210. Cham : Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-01529-3_11.

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Lu, Nai-Xia, Jing-Cong Tao et Xin Xu. « NO adsorption and transformation on the BaO surfaces from density functional theory calculations ». Dans Highlights in Theoretical Chemistry, 121–34. Berlin, Heidelberg : Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-47845-5_15.

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Höffling, B., F. Ortmann, K. Hannewald et F. Bechstedt. « Adsorption of Cysteine on the Au(110)-surface : A Density Functional Theory Study ». Dans High Performance Computing in Science and Engineering '09, 53–60. Berlin, Heidelberg : Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-04665-0_4.

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Sowers, Susanne L., et Keith E. Gubbins. « Removal of Trace Pollutants by Adsorption : Density Functional Theory and Monte Carlo Simulation ». Dans The Kluwer International Series in Engineering and Computer Science, 855–63. Boston, MA : Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-1375-5_107.

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Akdim, Brahim, Saber Hussain et Ruth Pachter. « A Density Functional Theory Study of Oxygen Adsorption at Silver Surfaces : Implications for Nanotoxicity ». Dans Computational Science – ICCS 2008, 353–59. Berlin, Heidelberg : Springer Berlin Heidelberg, 2008. http://dx.doi.org/10.1007/978-3-540-69387-1_39.

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Aikens, Christine M., et George C. Schatz. « Time-Dependent Density Functional Theory Examination of the Effects of Ligand Adsorption on Metal Nanoparticles ». Dans ACS Symposium Series, 108–21. Washington, DC : American Chemical Society, 2008. http://dx.doi.org/10.1021/bk-2008-0996.ch009.

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Prabowo, Wahyu Aji Eko, Mohammad Kemal Agusta, Nugraha, Subagjo, Ahmad Husin Lubis et Hermawan Kresno Dipojono. « The Investigation of the Adsorption of Thiophene on NiMoS Surface : A Density Functional Theory Study ». Dans Lecture Notes in Electrical Engineering, 25–39. Dordrecht : Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-94-007-7684-5_3.

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Actes de conférences sur le sujet "Adsorption, Density Functional Theory"

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Kubicki, James D. « DENSITY FUNCTIONAL THEORY MODELING OF FERRIHYDRITE NANOPARTICLE OXYANION ADSORPTION ». Dans GSA Annual Meeting in Denver, Colorado, USA - 2016. Geological Society of America, 2016. http://dx.doi.org/10.1130/abs/2016am-281499.

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Akimenko, Ju Y., S. S. Akimenko et V. A. Gorbunov. « Modeling butadiene adsorption on oxidized graphene surface using density functional theory ». Dans OIL AND GAS ENGINEERING (OGE-2017). Author(s), 2017. http://dx.doi.org/10.1063/1.4998828.

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Wungu, Triati Dewi Kencana, Widayani, Irfan Dwi Aditya, Adhitya Gandaryus Saputro et Suprijadi. « Adsorption of CO2 on Fe-montmorillonite : A density functional theory study ». Dans THE 4TH INTERNATIONAL CONFERENCE ON MATERIALS AND METALLURGICAL ENGINEERING AND TECHNOLOGY (ICOMMET) 2020. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0071477.

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Peng, Yanhua, Fenghui Tian, Yan Zhang et Jianqiang Yu. « Adsorption of CO2 on Bi2MoO6 (010) surface : A density functional theory study ». Dans 2015 6th International Conference on Manufacturing Science and Engineering. Paris, France : Atlantis Press, 2015. http://dx.doi.org/10.2991/icmse-15.2015.133.

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Ran, Zhuo, Luo Yan, Wang Dibo, Song Haoyong, Huang Qingdan et Wang Wei. « Density Functional Theory Study of Heptafluoroisobutyronitrile and its Decompositions Adsorption on γ-Al2O3 ». Dans 2021 IEEE 4th International Electrical and Energy Conference (CIEEC). IEEE, 2021. http://dx.doi.org/10.1109/cieec50170.2021.9510645.

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Kubicki, James, et Nadine Kabengi. « Oxyanion adsorption structures, thermodynamics and kinetics : Review of density functional theory results in comparison to experimental observations ». Dans Goldschmidt2021. France : European Association of Geochemistry, 2021. http://dx.doi.org/10.7185/gold2021.4458.

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GOMEZ DIAZ, J., A. P. SEITSONEN, M. IANNUZZI et J. HUTTER. « ADSORPTION OF AN ORGANIC MOLECULE ON A CORRUGATED BN/Rh(111) “NANOMESH” : ATOMISTIC SIMULATION USING DENSITY FUNCTIONAL THEORY ». Dans Proceedings of International Conference Nanomeeting – 2013. WORLD SCIENTIFIC, 2013. http://dx.doi.org/10.1142/9789814460187_0069.

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MOUSSOUNDA, P. S., B. M'PASSI–MABIALA, M. F. HAROUN, P. LEGARE, G. RAKOTOVELO, A. RAKOTOMAHEVITRA et C. DEMANGEAT. « A DENSITY FUNCTIONAL THEORY STUDY OF THE ADSORPTION OF CH3 ON THE Pt(100) AND Ni(111) SURFACES ». Dans Proceedings of the Fourth International Workshop. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812773241_0012.

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Yin, Meng, Xiangyu Qiao, Qinqiang Zhang, Ken Suzuki et Lei Wang. « Strain-Induced Change of Adsorption Behaviour of Gas Molecules on Graphene Analyzed by Density Functional Method ». Dans ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-94892.

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Abstract In Aging society, health monitoring sensors are indispensable for reliable daily care. Graphene has been suggested to be capable of detecting gas compositions in a person’s breath to diagnose sickness down to the ppb-level, because of its large surface-to-volume ratio and high carrier mobility. The resistance of graphene was found to change clearly due to the adsorption of gas molecules such as NH3, NO2, and so on. When plural different molecules adsorb on graphene at the same time, however, it is impossible to identify the adsorbed molecules individually. The development of the selectivity of the adsorbed molecules, therefore, is indispensable for applying this gas-adsorption-induced resistance change of graphene to a health monitoring sensor. In order to improve the selectivity, the interaction between graphene and various gas molecules (CO, H2O, and NH3) with and without applied mechanical strain were calculated using the density functional theory (DFT) method. It was found that the adsorption behaviour of gas molecules on graphene changed under the application of strain and shows different dependence of the adsorbed gas species. Some gas molecules such as CO and NH3 gradually desorbed, while other gas molecule such as H2O, on the contrary, adsorbed more stably under tensile strain. This work revealed that the selectivity could be improved by applying the appropriate mechanical strain to graphene, paving the path for a graphene-based gas sensor in biosensing applications.
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Cheplya, V. S., et S. N. Shahab. « QUANTUM CHEMICAL ANALYSIS OF THE SORPTION INTERACTION BETWEEN PSORALENE AND CARBON DIOXIDE (II) ». Dans SAKHAROV READINGS 2021 : ENVIRONMENTAL PROBLEMS OF THE XXI CENTURY. International Sakharov Environmental Institute, 2021. http://dx.doi.org/10.46646/sakh-2021-1-358-360.

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In this paper, the adsorption properties of psoralen in the interaction with CO with the help of the density functional theory (DFT theory level: wB97XD/6-31G*) in a water solvent are investigated. Definitely unrelated interaction of psoralen and CO by electronic properties such as ENOMO and ELUMO, energy gap between HOMO and LUMO, global hardness.
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Rapports d'organisations sur le sujet "Adsorption, Density Functional Theory"

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Nilson, R. H., et S. K. Griffiths. A locally analytic density functional theory describing adsorption and condensation in microporous materials. Office of Scientific and Technical Information (OSTI), février 1997. http://dx.doi.org/10.2172/477615.

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Salsbury Jr., Freddie. Magnetic fields and density functional theory. Office of Scientific and Technical Information (OSTI), février 1999. http://dx.doi.org/10.2172/753893.

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Wu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), mars 2016. http://dx.doi.org/10.2172/1244653.

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Feinblum, David V., Daniel Burrill, Charles Edward Starrett et Marc Robert Joseph Charest. Simulating Warm Dense Matter using Density Functional Theory. Office of Scientific and Technical Information (OSTI), août 2015. http://dx.doi.org/10.2172/1209460.

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Ringnalda, Murco N. Novel Electron Correlation Methods : Multiconfigurational Density Functional Theory. Fort Belvoir, VA : Defense Technical Information Center, avril 1997. http://dx.doi.org/10.21236/ada329569.

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Burke, Kieron. Density Functional Theory with Dissipation : Transport through Single Molecules. Office of Scientific and Technical Information (OSTI), avril 2012. http://dx.doi.org/10.2172/1039302.

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Mattsson, Ann Elisabet, Normand Arthur Modine, Michael Paul Desjarlais, Richard Partain Muller, Mark P. Sears et Alan Francis Wright. Beyond the local density approximation : improving density functional theory for high energy density physics applications. Office of Scientific and Technical Information (OSTI), novembre 2006. http://dx.doi.org/10.2172/976954.

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Desjarlais, Michael Paul, et Thomas Kjell Rene Mattsson. High energy-density water : density functional theory calculations of structure and electrical conductivity. Office of Scientific and Technical Information (OSTI), mars 2006. http://dx.doi.org/10.2172/902882.

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Pachter, Ruth, Kiet A. Nguyen et Paul N. Day. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). Fort Belvoir, VA : Defense Technical Information Center, juillet 2014. http://dx.doi.org/10.21236/ada609687.

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Huang, L., S. G. Lambrakos, N. Bernstein, A. Shabaev et L. Massa. Absorption Spectra of Water Clusters Calculated Using Density Functional Theory. Fort Belvoir, VA : Defense Technical Information Center, juillet 2013. http://dx.doi.org/10.21236/ada587440.

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