文献类型：期刊文献

英文题名：Interaction of Pd single atoms with different CeO2 crystal planes: A first-principles study

作者：He, Bingling[1];Wang, Jinlong[1];Ma, Dongwei[2];Tian, Zhixue[3];Jiang, Lijuan[1];Xu, Yan[1];Cheng, Sujun[1]

第一作者：赫丙玲

通讯作者：Ma, DW[1]

机构：[1]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[2]Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China;[3]Hebei Normal Univ, Coll Phys & Informat Engn, Shijiazhuang 050024, Hebei, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China.

年份：2018

卷号：433

起止页码：1036-1048

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20174304311101);Scopus(收录号：2-s2.0-85032000649);WOS:【SCI-EXPANDED(收录号:WOS:000418883800127)】；

基金：This work was supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1504108), the National Natural Science Foundation of China (Grant Nos. 11347188 and 11404089), the Natural Science Foundation of Hebei Province (Grant No. A2015205142) and the Research Key Project of Science and Technology of Education Bureau of Henan Province (Grant No. 15A430037).

语种：英文

外文关键词：Crystal-plane dependence; Pd single atoms; CeO2 surfaces; First-principles calculations

摘要：The adsorption of single Pd atoms on the various CeO2 surfaces, including (111), (110), and (100), has been studied based on the first-principles calculations. It is found that, according to the calculated adsorption energy, interaction strength between Pd and the three CeO2 surfaces follows the order of (100) > (110) > (111). Interestingly, the effect of the electron localization on the surface Ce ions due to the Pd adsorption on its adsorption stability is more significant for the (110) surface than that for the (111) and (100) surfaces. We also find that the formal oxidation states of Pd-0, Pd delta+ (delta < 1) and Pd1+ may appear on the CeO2 (111) surface, and Pd delta+ (delta < 1) and Pd1+ could coexist on the CeO2 (100) surfaces. However, under suitable conditions the CeO2 (110) surface may be covered with Pd2+ ions. Present theoretical results clearly suggest that the interaction between Pd and CeO2 nanocrystals significantly depends on the crystal planes of CeO2. It is expected that our study will give useful insights into the effect of CeO2 crystal plane on the physicochemical and catalytic properties of CeO2 supported Pd catalyst. (C) 2017 Elsevier B.V. All rights reserved.