文献类型：期刊文献

英文题名：Platinum adsorption on ceria: A comparative theoretical study of different surfaces

作者：Ma, Dongwei[1];Li, Tingxian[1];Wang, Qinggao[1];Yang, Gui[1];He, Chaozheng[2];He, Bingling[3];Lu, Zhansheng[4];Yang, Zongxian[4]

第一作者：Ma, Dongwei

通讯作者：Ma, DW[1];He, CZ[2]

机构：[1]Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China;[2]Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China;[3]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[4]Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China

第一机构：Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China

通讯机构：[1]corresponding author), Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China;[2]corresponding author), Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China.

年份：2017

卷号：394

起止页码：47-57

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20164502984877);Scopus(收录号：2-s2.0-84994050567);WOS:【SCI-EXPANDED(收录号:WOS:000389152900006)】；

基金：This work was supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant Nos. U1504108 and U1404216), National Natural Science Foundation of China (Grant Nos. 51401078 and 11474004), Natural Science Research of Science and Technology Department of Guizhou Province Qiankehe LH word No. (2015)7021 and the key disciplines of Guizhou province (QXWB[2013]18).

语种：英文

外文关键词：Ceria; Adsorption; Platinum; First-principles calculation

摘要：A comparative study, based on the density functional theory, on the adsorption of single Pt atoms on the CeO2(111), (110), and (100) surfaces has been performed. According to the calculated adsorption energies, it is suggested that the deposited Pt atoms on the CeO2(111) surface are easy to aggregate and form nanoparticles compared with those on the CeO2(110) and (100) surfaces. Further, the interaction strength between Pt and the three CeO2 surfaces follows the order of (100) > (110) > (111). It is also found that there is a correlation between the formal oxidation state of the adsorbed Pt and its coordination number with respect to O. The Pt atom coordinated by one O atom on the CeO2 surfaces is only slightly charged and almost neutral, and that coordinately by four O atoms exclusively has the formal oxidation state of Pt2+. The possible reasons for these findings have been discussed. And the present theoretical results have been compared with the available experimental reports. It is expected that our studies will give useful insights into the shape-dependent interaction between Pt with CeO2 nanocrystals and the shape-dependent oxidation state of the deposited Pt. (C) 2016 Elsevier B.V. All rights reserved.