Articles de revues : « Adsorption, Density Functional Theory »

1

Ravikovitch, Peter I., et Alexander V. Neimark. « Density Functional Theory Model of Adsorption Deformation ». Langmuir 22, n^o 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, n^o 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, n^o 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, n^o 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, n^o 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, n^o 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, n^o 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, n^o 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, n^o 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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Wen, Xiao-Dong, Yong-Wang Li, Jianguo Wang et Haijun Jiao. « NO Adsorption on MoSxClusters : A Density Functional Theory Study ». Journal of Physical Chemistry B 110, n^o 42 (octobre 2006) : 21060–68. http://dx.doi.org/10.1021/jp060747x.

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Valencia, Felipe, Aldo H. Romero, Francesco Ancilotto et Pier Luigi Silvestrelli. « Lithium Adsorption on Graphite from Density Functional Theory Calculations ». Journal of Physical Chemistry B 110, n^o 30 (août 2006) : 14832–41. http://dx.doi.org/10.1021/jp062126+.

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Eichler, Andreas. « CO adsorption on Ni––a density functional theory study ». Surface Science 526, n^o 3 (mars 2003) : 332–40. http://dx.doi.org/10.1016/s0039-6028(02)02682-1.

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Yang, Guangmin, Xiaofeng Fan, Zhicong Liang, Qiang Xu et Weitao Zheng. « Density functional theory study of Li binding to graphene ». RSC Advances 6, n^o 32 (2016) : 26540–45. http://dx.doi.org/10.1039/c6ra00101g.

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Using first-principle calculations, we studied the interaction between Li and graphene by considering the two kinds of models, which are related to the configurations of Li adsorption and the concentration of Li on graphene.

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Wang, Guodong, Yun Tian, Jianchun Jiang et Jianzhong Wu. « Multimodels computation for adsorption capacity of activated carbon ». Adsorption Science & ; Technology 36, n^o 1-2 (2 juin 2017) : 508–20. http://dx.doi.org/10.1177/0263617417705472.

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The pore size distribution of activated carbon is conventionally characterized with nitrogen adsorption measurements at 77 K. The adsorption isotherms are commonly analyzed with a nonlocal density functional theory in combination with a mathematical model for the pore size and geometry. While nonlocal density functional theory is significantly more accurate than the Brunauer–Emmett–Teller theory for gas adsorption, its application to materials characterization is mostly based on a mean-field approximation for van der Waals attractions that is only qualitative in comparison with alternative versions of nonlocal density functional theory or molecular simulations. Toward development of a more reliable theoretical procedure, we compare mean-field approximation-nonlocal density functional theory with three recent versions of non-mean-field methods for gas adsorption at conditions corresponding to experiments for porous materials characterization. The potential applicability of different nonlocal density functional theory methods for pore size distribution predictions is evaluated in terms of the theoretical error bound scale analysis. We find that the weight density approximation is the most reliable for predicting the pore size distribution of amorphous porous materials. In addition to accurate isotherm, weight density approximation yields the theoretical error bound scale for pore size distribution prediction nearly 104 times narrower than that corresponding to mean-field approximation. The new theoretical procedure has been used to analyze the pore size distribution of four activated carbon samples and to predict the adsorption capacities of these materials.

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Jenkins, S. J. « Aromatic adsorption on metals via first-principles density functional theory ». Proceedings of the Royal Society A : Mathematical, Physical and Engineering Sciences 465, n^o 2110 (15 juillet 2009) : 2949–76. http://dx.doi.org/10.1098/rspa.2009.0119.

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We review first-principles calculations relevant to the adsorption of aromatic molecules on metal surfaces. Benzene has been intensively studied on a variety of substrates, providing an opportunity to comment upon trends from one metal to another. Meanwhile, calculations elucidating the adsorption of polycyclic aromatic molecules are more sparse, but nevertheless yield important insights into the role of non-covalent interactions. Heterocyclic and substituted aromatic compounds introduce the complicating possibility of electronic and steric effects, whose relative importance can thus far only be gauged on a case-by-case basis. Finally, the coadsorption and/or reaction of aromatic molecules is discussed, highlighting an area where the predictive power of theory is likely to prove decisive in the future.

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Chen, D., et Yong J. Yuan. « Formaldehyde adsorption on carbon nanotubes fragment by density functional theory ». International Journal of Modern Physics B 31, n^o 16-19 (26 juillet 2017) : 1744074. http://dx.doi.org/10.1142/s021797921744074x.

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The interaction between formaldehyde (HCOH) and pristine single-walled carbon nanotube (SWCNT) fragment was investigated by density functional theory (DFT) to evaluate the detection of HCOH. The simulation results demonstrated less adsorption on surface of SWCNT and doped CNTs, while a HCOH molecule tended to be chemisorbed to the C atom located on SWCNT’s edge positions with larger binding energy of 1.742 eV and smaller binding distance of 1.351 Å. Furthermore, charge transfer and density of states study indicated that the electronic properties changed evidently in the most stable HCOH-SWCNT system, and were mainly around the Fermi level. More importantly, the adsorption of HCOH affected the electronic conductance of SWCNT. It is expected that the results could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.

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Liu, Jinlu, Michaela Heier, Walter G. Chapman et Kai Langenbach. « Adsorption in Purely Dispersive Systems from Molecular Simulation, Density Gradient Theory, and Density Functional Theory ». Journal of Chemical & ; Engineering Data 65, n^o 3 (22 octobre 2019) : 1222–33. http://dx.doi.org/10.1021/acs.jced.9b00585.

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Corum, Katie, Ali Abbaspour Tamijani et Sara Mason. « Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces ». Minerals 8, n^o 3 (1 mars 2018) : 91. http://dx.doi.org/10.3390/min8030091.

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Rosli, Ahmad Nazrul, Noriza Ahmad Zabidi, Hasan Abu Kassim, Abdul Kariem Hj Mohd Arof et Keshav N. Shrivastava. « Density Functional Theory Calculation of Adsorption of NaCl on Chlorophyll ». Malaysian Journal of Science 28, n^o 1 (30 avril 2009) : 99–103. http://dx.doi.org/10.22452/mjs.vol28no1.11.

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Šljivančanin, Željko, Kurt V. Gothelf et Bjørk Hammer. « Density Functional Theory Study of Enantiospecific Adsorption at Chiral Surfaces ». Journal of the American Chemical Society 124, n^o 49 (décembre 2002) : 14789–94. http://dx.doi.org/10.1021/ja027239v.

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Abdallah, Wa'el A., et Alan E. Nelson. « Density Functional Theory Study of Pyrrole Adsorption on Mo(110) ». Journal of Physical Chemistry B 109, n^o 21 (juin 2005) : 10863–70. http://dx.doi.org/10.1021/jp050565n.

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Villagracia, A. R., et H. L. Ong. « Density functional theory investigation on hydrogen adsorption on buckled aluminene ». IOP Conference Series : Earth and Environmental Science 463 (7 avril 2020) : 012105. http://dx.doi.org/10.1088/1755-1315/463/1/012105.

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Sangwichien, C., G. L. Aranovich et M. D. Donohue. « Density functional theory predictions of adsorption isotherms with hysteresis loops ». Colloids and Surfaces A : Physicochemical and Engineering Aspects 206, n^o 1-3 (juillet 2002) : 313–20. http://dx.doi.org/10.1016/s0927-7757(02)00048-1.

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Mei, Donghai, N. Aaron Deskins et Michel Dupuis. « A density functional theory study of formaldehyde adsorption on ceria ». Surface Science 601, n^o 21 (novembre 2007) : 4993–5001. http://dx.doi.org/10.1016/j.susc.2007.08.027.

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Harrison, M. J., D. P. Woodruff et J. Robinson. « Density functional theory calculations of adsorption-induced surface stress changes ». Surface Science 602, n^o 1 (janvier 2008) : 226–34. http://dx.doi.org/10.1016/j.susc.2007.10.011.

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Lim, Dong-Hee, Christian M. Lastoskie, Aloysius Soon et Udo Becker. « Density Functional Theory Studies of Chloroethene Adsorption on Zerovalent Iron ». Environmental Science & ; Technology 43, n^o 4 (15 février 2009) : 1192–98. http://dx.doi.org/10.1021/es802523a.

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Majidi, R., et A. R. Karami. « Nitrotyrosine adsorption on defective graphene : A density functional theory study ». Physica E : Low-dimensional Systems and Nanostructures 70 (juin 2015) : 170–75. http://dx.doi.org/10.1016/j.physe.2015.03.007.

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Nakajima, Y., et D. J. Doren. « Ammonia adsorption on MgO(100) : A density functional theory study ». Journal of Chemical Physics 105, n^o 17 (novembre 1996) : 7753–62. http://dx.doi.org/10.1063/1.472558.

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Agusta, Mohammad Kemal, Melanie David, Hiroshi Nakanishi et Hideaki Kasai. « Hydrazine (N2H4) adsorption on Ni(100) – Density functional theory investigation ». Surface Science 604, n^o 3-4 (février 2010) : 245–51. http://dx.doi.org/10.1016/j.susc.2009.11.012.

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Otte, Katrin, Wolfgang W. Schmahl et Rossitza Pentcheva. « Density functional theory study of water adsorption on FeOOH surfaces ». Surface Science 606, n^o 21-22 (novembre 2012) : 1623–32. http://dx.doi.org/10.1016/j.susc.2012.07.009.

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Aldahhak, H., E. Rauls et W. G. Schmidt. « Diindenoperylene adsorption on Cu(111) studied with density-functional theory ». Surface Science 641 (novembre 2015) : 260–65. http://dx.doi.org/10.1016/j.susc.2015.03.007.

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Zhu, Y., X. Y. Zhang, S. H. Zhang, J. K. Yang, C. Han, A. M. Hao et R. P. Liu. « Ge adsorption on Ag(111) : A density-functional theory investigation ». Solid State Sciences 14, n^o 10 (octobre 2012) : 1480–85. http://dx.doi.org/10.1016/j.solidstatesciences.2012.08.021.

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Camacho Vergara, Edgar L., Georgios M. Kontogeorgis et Xiaodong Liang. « Gas Adsorption and Interfacial Tension with Classical Density Functional Theory ». Industrial & ; Engineering Chemistry Research 58, n^o 14 (11 mars 2019) : 5650–64. http://dx.doi.org/10.1021/acs.iecr.9b00137.

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Sun, Wei, Yue-hua Hu, Guan-zhou Qiu et Wen-qing Qin. « Oxygen adsorption on pyrite (100) surface by density functional theory ». Journal of Central South University of Technology 11, n^o 4 (décembre 2004) : 385–90. http://dx.doi.org/10.1007/s11771-004-0080-8.

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Zhao, Yun, Botao Teng, Zongxian Yang, Yue Zhao, Leihong Zhao et Mengfei Luo. « Density Functional Theory Study of Sn Adsorption on the CeO2Surface ». Journal of Physical Chemistry C 115, n^o 33 (25 août 2011) : 16461–66. http://dx.doi.org/10.1021/jp203640f.

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Nara, Jun, Shin’ichi Higai, Yoshitada Morikawa et Takahisa Ohno. « Density functional theory investigation of benzenethiol adsorption on Au(111) ». Journal of Chemical Physics 120, n^o 14 (8 avril 2004) : 6705–11. http://dx.doi.org/10.1063/1.1651064.

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Kierlik, E., et M. L. Rosinberg. « Density-functional theory for inhomogeneous fluids : Adsorption of binary mixtures ». Physical Review A 44, n^o 8 (1 octobre 1991) : 5025–37. http://dx.doi.org/10.1103/physreva.44.5025.

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Zeng, Tao, Xiao-Dong Wen, Gui-Sheng Wu, Yong-Wang Li et Haijun Jiao. « Density Functional Theory Study of CO Adsorption on Molybdenum Sulfide ». Journal of Physical Chemistry B 109, n^o 7 (février 2005) : 2846–54. http://dx.doi.org/10.1021/jp046646l.

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Ganji, M. D., N. Seyed-aghaei, M. M. Taghavi, M. Rezvani et F. Kazempour. « Ammonia Adsorption on SiC Nanotubes : A Density Functional Theory Investigation ». Fullerenes, Nanotubes and Carbon Nanostructures 19, n^o 4 (5 mai 2011) : 289–99. http://dx.doi.org/10.1080/15363831003721740.

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Karami, A. R. « Acrolein Adsorption on Graphyne Nanotube : A Density Functional Theory Study ». Fullerenes, Nanotubes and Carbon Nanostructures 23, n^o 10 (5 mai 2015) : 885–89. http://dx.doi.org/10.1080/1536383x.2015.1024831.

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Zimmermann, Patrick, Thomas Goetsch, Tim Zeiner et Sabine Enders. « Modelling of adsorption isotherms of isomers using density functional theory ». Molecular Physics 115, n^o 9-12 (20 mars 2017) : 1389–407. http://dx.doi.org/10.1080/00268976.2017.1298861.

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Sokołowska, Z., et S. Sokołowski. « Density functional theory of adsorption in pillared slit-like pores ». Journal of Colloid and Interface Science 316, n^o 2 (décembre 2007) : 652–59. http://dx.doi.org/10.1016/j.jcis.2007.08.059.

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González, E. A., P. V. Jasen, M. Sandoval, P. Bechthold, A. Juan, B. Setina Batic et Monika Jenko. « Density functional theory study of selenium adsorption on Fe(110) ». Applied Surface Science 257, n^o 15 (mai 2011) : 6878–83. http://dx.doi.org/10.1016/j.apsusc.2011.03.022.

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Majidi, R., et A. R. Karami. « Nitrotyrosine adsorption on carbon nanotube : a density functional theory study ». Indian Journal of Physics 88, n^o 5 (5 janvier 2014) : 483–87. http://dx.doi.org/10.1007/s12648-013-0438-6.

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Maier, Robert W., et Mark A. Stadtherr. « Reliable density-functional-theory calculations of adsorption in nanoscale pores ». AIChE Journal 47, n^o 8 (août 2001) : 1874–84. http://dx.doi.org/10.1002/aic.690470817.

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Zhong, Shuying, Fanghua Ning, Fengya Rao, Xueling Lei, Musheng Wu et Lang Zhou. « First-principles study of nitrogen and carbon monoxide adsorptions on silicene ». International Journal of Modern Physics B 30, n^o 25 (28 septembre 2016) : 1650176. http://dx.doi.org/10.1142/s0217979216501769.

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Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

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Hammer, B., L. B. Hansen et J. K. Nørskov. « Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals ». Physical Review B 59, n^o 11 (15 mars 1999) : 7413–21. http://dx.doi.org/10.1103/physrevb.59.7413.

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Kalwar, Basheer Ahmed, Wang Fangzong, Amir Mahmood Soomro, Muhammad Rafique Naich, Muhammad Hammad Saeed et Irfan Ahmed. « Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO₂, CO, H₂S, HF and NO. A DFT study ». RSC Advances 12, n^o 53 (2022) : 34185–99. http://dx.doi.org/10.1039/d2ra06307g.

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The adsorptions of toxic gas molecules (CO2, CO, H2S, HF and NO) on pristine and Ti atom doped hexagonal boron nitride (hBN) monolayer are investigated by density functional theory. Ti atom doping significantly enhances the adsorption ability.

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Nunomura, N., et S. Sunada. « Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface ». Archives of Metallurgy and Materials 60, n^o 2 (1 juin 2015) : 931–33. http://dx.doi.org/10.1515/amm-2015-0232.

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AbstractThe electronic interaction of hydroxyl groups with Fe(100) surface is modelled using a density functional theory (DFT) approach. The adsorption energies and structures of possible adsorption sites are calculated. According to our calculations of the adsorption energies, the interaction between oxygen atom of OH species and surface iron atom is shown to be strong. It is likely to be due to the interaction of the lone-pair electrons of oxygen and the 3dorbital electrons of iron atom. At low coverage (0.25ML), the most favorable adsorption sites are found to be two-fold bridge sites, and the orientation of the O-H bond is tilted to the surface normal. Further, the adsorption energy is found to be decreasing with the increasing OH group coverage.

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