CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations
文献类型：期刊论文
| 作者 | Zhu, BE; Creuze, J; Mottet, C; Legrand, B; Guesmi, H |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2016 |
| 卷号 | 120期号:1页码:350—359 |
| 关键词 | NEAR-ATMOSPHERIC PRESSURES ULTRAHIGH-VACUUM CARBON-MONOXIDE OXIDATION METALS NANOPARTICLES ENERGY PALLADIUM CATALYSTS CLUSTERS |
| ISSN号 | 1932-7447 |
| 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. |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000368562200043 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25662]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | 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.(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. |
入库方式： OAI收割
来源：上海应用物理研究所
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