CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations
Zhu, BE; Creuze, J; Mottet, C; Legrand, B; Guesmi, H; Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.; Guesmi, H (reprint author), UM1, Inst Charles Gerhardt Montpellier, Mat Avances Catalyse & Sante, UMR 5253,CNRS,ENSCM,UM2, 8 Rue Ecole Normale, F-34296 Montpellier 5, France.
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号120期号:1页码:350—359
文章类型期刊文献
摘要In order to study how adsorption of CO molecules changes the surface composition of AuPd alloys, we develop a theoretical methodology which is able to take this effect into account. An Ising model based on density functional theory calculations is derived to define interatomic potentials that describe metal-metal, metal-CO, and CO-CO interactions. Then, through the use of Monte Carlo simulations within the semi-grand canonical ensemble, the effect of adsorption-induced segregation for the AuPd(100) surface is well-reproduced for different temperatures and CO pressures. Segregation isotherms identify a Pd surface enrichment for low CO pressures, and CO surface saturation is reached at an intermediate coverage of theta = 0.5 ML. Furthermore, Pd chains induced by an ordering of adsorbed CO molecules appear at low temperature and intermediate CO pressures. These chains are the result of a competitive effect between CO-CO repulsions and metal-CO interactions.
关键词Near-atmospheric Pressures Ultrahigh-vacuum Carbon-monoxide Oxidation Metals Nanoparticles Energy Palladium Catalysts Clusters
DOI10.1021/acs.jpcc.5b10158
收录类别SCI
语种英语
WOS记录号WOS:000368562200043
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25662
专题中科院上海应用物理研究所2011-2018年
通讯作者Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.; Guesmi, H (reprint author), UM1, Inst Charles Gerhardt Montpellier, Mat Avances Catalyse & Sante, UMR 5253,CNRS,ENSCM,UM2, 8 Rue Ecole Normale, F-34296 Montpellier 5, France.
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Zhu, BE,Creuze, J,Mottet, C,et al. CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(1):350—359.
APA Zhu, BE.,Creuze, J.,Mottet, C.,Legrand, B.,Guesmi, H.,...&Guesmi, H .(2016).CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations.JOURNAL OF PHYSICAL CHEMISTRY C,120(1),350—359.
MLA Zhu, BE,et al."CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations".JOURNAL OF PHYSICAL CHEMISTRY C 120.1(2016):350—359.
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