文献类型：期刊文献

英文题名：H2O adsorption on the Au and Pd single atom catalysts supported on ceria: A first-principles study

作者：He, Bingling[1];Shen, Jiansheng[1];Ma, Dongwei[2];Wang, Jinlong[1];Cheng, Sujun[1];Tian, Zhixue[3]

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：462

起止页码：399-408

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20183405732548);Scopus(收录号：2-s2.0-85051817940);WOS:【SCI-EXPANDED(收录号:WOS:000447741800048)】；

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. 11705157, 11347188, 11404089 and 11747089), the National Natural Science Foundation of Henan Province (Grant No. 162300410172) and the Natural Science Foundation of Hebei Province (Grant No. A2015205142).

语种：英文

外文关键词：First-principles calculations; Single-atom catalyst; CeO2; H2O adsorption; Dissociation

摘要：The interaction of H2O molecules with the CeO2(1 1 1) and (1 1 0) surfaces with the supported Au and Pd single atom catalysts (Au/CeO2 and Pd/CeO2) has been studied based on the first-principles calculation. It is found that H2O energetically prefers to be dissociative adsorption on the Pd/CeO2(1 1 0), Au/CeO2(1 1 1) and Au/CeO2(1 1 0) surfaces with the adsorption energies of 1.71, 1.91 and 1.40 eV, respectively, while both molecular (1.06 eV) and dissociative adsorption (1.15 eV) may coexist for H2O on the Pd/CeO2(1 1 1) surface. H2O dissociative adsorption is much more exothermic on the Pd/CeO2(1 1 0) surface than on the Pd/CeO2(1 1 1) surface, while the opposite behavior has been observed for H2O adsorption on the Au/CeO2 surface. The relevant mechanism has been discussed based on the electronic structure analysis. In addition, we have made a comparison between the Pd(Au)/CeO2 surfaces and the pristine CeO2 surfaces in terms of the H2O adsorption exothermicity and the kinetic barrier of H2O dissociation, which indicate that the supported metal single atoms can greatly enhance the chemical activity of CeO2 toward H2O. Our study would give useful insights into the reactions involving H2O catalyzed by the CeO2-supported Pd and Au nanocatalysts, when the Pd and Au are existing in the form of single atoms.