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题名:
Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation
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
DOI: 10.1002/chem.201504588
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.
文章类型: 期刊文献
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
ISSN号: 0947-6539
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25892
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
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,2016-01-01,22(6):2092—2099.
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文件名: Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts A First-Principles DFT plus U Investigation.pdf
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