Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation
文献类型：期刊论文
| 作者 | Han, ZK; Gao, Y |
| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2016 |
| 卷号 | 22期号:6页码:2092—2099 |
| 关键词 | DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS GAS SHIFT REACTION WAVE BASIS-SET CEO2(111) SURFACE CO OXIDATION ELECTRONIC-STRUCTURE REDUCED SURFACES OXYGEN VACANCY ACTIVE-SITES |
| ISSN号 | 0947-6539 |
| 通讯作者 | Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China. ; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China. |
| 英文摘要 | Single-atom catalysts have attracted wide attention owing to their extremely high atom efficiency and activities. In this paper, we applied density functional theory with the inclusion of the on-site Coulomb interaction (DFT+U) to investigate water adsorption and dissociation on clean CeO2(111) surfaces and single transition metal atoms (STMAs) adsorbed on the CeO2(111) surface. It is found that the most stable water configuration is molecular adsorption on the clean CeO2(111) surface and dissociative adsorption on STMA/CeO2(111) surfaces, respectively. In addition, our results indicate that the more the electrons that transfer from STMA to the ceria substrate, the stronger the binding energies between the STMA and ceria surfaces. A linear relationship is identified between the water dissociation barriers and the d band centers of STMA, known as the generalized BrOnsted-Evans-Polanyi principle. By combining the oxygen spillovers, single-atom dispersion stabilities, and water dissociation barriers, Zn, Cr, and V are identified as potential candidates for the future design of ceria-supported single-atom catalysts for reactions in which the dissociation of water plays an important role, such as the water-gas shift reaction. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000368925200029 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25892]  |
| 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 | Han, ZK,Gao, Y. Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation[J]. CHEMISTRY-A EUROPEAN JOURNAL,2016,22(6):2092—2099. |
| APA | Han, ZK,&Gao, Y.(2016).Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation.CHEMISTRY-A EUROPEAN JOURNAL,22(6),2092—2099. |
| MLA | Han, ZK,et al."Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation".CHEMISTRY-A EUROPEAN JOURNAL 22.6(2016):2092—2099. |
入库方式： OAI收割
来源：上海应用物理研究所
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