Identifying an O-2 supply pathway in CO oxidation on Au/TiO2(110): A density functional theory study on the intrinsic role of water

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	Identifying an O-2 supply pathway in CO oxidation on Au/TiO2(110): A density functional theory study on the intrinsic role of water
	L. M. Liu; B. McAllister; H. Q. Ye; P. Hu
	2006
发表期刊	Journal of the American Chemical Society
ISSN	0002-7863
卷号	128 期号:12 页码:4017-4022
摘要	Au catalysis has been one of the hottest topics in chemistry in the last 10 years or so. How O-2 is supplied and what role water plays in CO oxidation are the two challenging issues in the field at the moment. In this study, using density functional theory we show that these two issues are in fact related to each other. The following observations are revealed: (i) water that can dissociate readily into OH groups can facilitate O-2 adsorption on TiO2; (ii) the effect of OH group on the O-2 adsorption is surprisingly long-ranged; and (iii) O-2 can also diffuse along the channel of Ti (5c) atoms on TiO2(1 10), and this may well be the rate-limiting step for the CO oxidation. We provide direct evidence that O-2 is supplied by O-2 adsorption on TiO2 in the presence of OH and can diffuse to the interface of Au/TiO2 to participate in CO oxidation. Furthermore, the physical origin of the water effects on Au catalysis has been identified by electronic structure analyses: There is a charge transfer from TiO2 in the presence of OH to O-2, and the O-2 adsorption energy depends linearly on the 02 charge. These results are of importance to understand water effects in general in heterogeneous catalysis.
部门归属	chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china. queens univ belfast, sch chem, belfast bt9 5ag, antrim, north ireland.;hu, p (reprint author), chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china;p.hu@qub.ac.uk
关键词	Catalytically Active Gold Au Nanoparticles Tio2(110) Surface Molecular-oxygen Model Catalysts Adsorption Clusters Size Dissociation Titania
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WOS记录号	WOS:000236401600052
引用统计	被引频次：242[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34368
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. M. Liu,B. McAllister,H. Q. Ye,et al. Identifying an O-2 supply pathway in CO oxidation on Au/TiO2(110): A density functional theory study on the intrinsic role of water[J]. Journal of the American Chemical Society,2006,128(12):4017-4022.
APA	L. M. Liu,B. McAllister,H. Q. Ye,&P. Hu.(2006).Identifying an O-2 supply pathway in CO oxidation on Au/TiO2(110): A density functional theory study on the intrinsic role of water.Journal of the American Chemical Society,128(12),4017-4022.
MLA	L. M. Liu,et al."Identifying an O-2 supply pathway in CO oxidation on Au/TiO2(110): A density functional theory study on the intrinsic role of water".Journal of the American Chemical Society 128.12(2006):4017-4022.