First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)
文献类型：期刊论文
| 作者 | Cui, LX ; Tang, YH ; Zhang, H ; Hector, LG ; Ouyang, CY ; Shi, SQ ; Li, H ; Chen, LQ |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 14期号:6页码:1923 |
| 关键词 | WATER-GAS SHIFT BRILLOUIN-ZONE INTEGRATIONS DENSITY-FUNCTIONAL THEORY AUGMENTED-WAVE METHOD OXIDE FUEL-CELL CO OXIDATION PREFERENTIAL OXIDATION CATALYTIC-ACTIVITY AU/CEO2 CATALYSTS SURFACE-STRUCTURE |
| ISSN号 | 1463-9076 |
| 通讯作者 | Shi, SQ: Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Xiasha Coll Pk, Hangzhou 310018, Peoples R China. |
| 中文摘要 | Transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110), a technologically important catalytic support surface, is investigated with density-functional theory within the DFT + U formalism. A set of model configurations was generated by placing M at three surface sites, viz., on top of an O, an O bridge site, and a Ce bridge site. Prior to DFT optimization, small distortions in selected Ce-O distances were imposed to explore the energetics associated with reduction of Ce4+ to Ce3+ due to charge transfer to Ce during M adsorption. Charge redistribution is confirmed with spin density isosurfaces and site projected density of states. We demonstrate that Cu and Au atoms can be oxidized to Cu2+ and Au2+, although the adsorption energy, E-ads, of Au2+ is less favorable and, unlike Cu2+, it has not been experimentally observed. Oxidation of Ag always results in Ag+. For M adsorption at an O bridge site, E-ads(2NN) > E-ads(3NN) > E-ads(1NN) where NN denotes the nearest neighbor Ce3+ site relative to M. Alternatively, for M adsorption at a Ce bridge site, E-ads(3NN) > E-ads(2NN) > E-ads(1NN). The adsorption behavior of M on CeO2 (110) is compared with M adsorption on CeO2(111). |
| 收录类别 | SCI |
| 资助信息 | National 973 Program of China [2012CB215402]; National Natural Science Key Foundation of China (NSFC) [50730004]; National Natural Science Foundation of China (NSFC) [51072183, 50802089]; Natural Science Foundation of Zhejiang Province [Y4090280] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38237]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cui, LX,Tang, YH,Zhang, H,et al. First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14(6):1923. |
| APA | Cui, LX.,Tang, YH.,Zhang, H.,Hector, LG.,Ouyang, CY.,...&Chen, LQ.(2012).First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110).PHYSICAL CHEMISTRY CHEMICAL PHYSICS,14(6),1923. |
| MLA | Cui, LX,et al."First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14.6(2012):1923. |
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来源：物理研究所
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