Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion

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	Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion
	Tang, YH ; Zhang, H ; Cui, LX ; Ouyang, CY ; Shi, SQ ; Tang, WH ; Li, H ; Chen, LQ
刊名	JOURNAL OF POWER SOURCES
	2012
卷号	197 页码:28
关键词	DENSITY-FUNCTIONAL THEORY GAS SHIFT REACTION OXIDE FUEL-CELL CO OXIDATION PREFERENTIAL OXIDATION CUO-CEO2 CATALYSTS CU/CEO2 CATALYSTS OXYGEN VACANCIES REDUCED CERIA IN-SITU
ISSN号	0378-7753
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	Surface structures and electronic states of metal (M = Cu, Ag and Au) adsorbed on CeO2(1 1 1) surface have been investigated using first-principles density-functional theory calculations with the on-site Coulomb interaction taken into account. Results indicate that the adsorption is accompanied by an electron charge transfer between neutral metal atom and neighboring Ce4+ cation. Charge redistribution with electron localized on the various Ce cations neighboring to adsorbed atom is observed and can be attributed to local structural distortion effects. For the same adsorption site, the structural configuration with the electron localized on the surface Ce cation away from the adsorbed metal atom M is energetically favorable. The strongest adsorption interaction for Cu and Ag is located at 3-fold subsurface O-top site, whereas 2-fold surface O-bridge site is the most stable for Au adsorption. The order on the adsorption energy follows the sequence of Cu > Ag > Au, indicating that Cu atom has a stronger interaction with CeO2(1 1 1) surface than Ag and Au. Previous controversies about the localization of the transferred electron and the valence state of the adsorbed Au atom have been successfully clarified via analysis of the local structural distortions. (C) 2011 Elsevier B.V. All rights reserved.
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
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/37159]
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	Tang, YH,Zhang, H,Cui, LX,et al. Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion[J]. JOURNAL OF POWER SOURCES,2012,197:28.
APA	Tang, YH.,Zhang, H.,Cui, LX.,Ouyang, CY.,Shi, SQ.,...&Chen, LQ.(2012).Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion.JOURNAL OF POWER SOURCES,197,28.
MLA	Tang, YH,et al."Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion".JOURNAL OF POWER SOURCES 197(2012):28.