文献类型：期刊文献

英文题名：Enhanced Stability of Hydride in Ceria/Copper Composite Catalysts

作者：Zhou, Hui[1,2,3];Wang, Dong[1,2,3];Gong, Xue-Qing[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Feringa Nobel Prize Scientist Joint Res Ctr, Ctr Computat Chem, Joint Int Res Lab Precis Chem & Mol Engn,Sch Chem, 130 Meilong Rd, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Res Inst Ind Catalysis, Sch Chem & Mol Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2023

卷号：127

期号：23

起止页码：11040

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20232614309983);WOS:【SCI-EXPANDED(收录号:WOS:001008143500001)】；

基金：This work was supported by the National Key R&D Program of China (2021YFB3501900 and 2018YFA0208602), the National Natural Science Foundation of China (21825301 and 92045303), the Fundamental Research Funds for the Central Universities (222201717003), the Shanghai Municipal Science and Technology Major Project (2018SHZDZX03), and the Programme of Introducing Talents of Discipline to Universities (B16017).

语种：英文

外文关键词：Catalysts - Density functional theory - Hydrides - Stability

摘要：A composite material, as a combination of two or morecomponents,may provide better properties than any single part. Here, we performedthe density functional theory calculations to study the hydride formationon inverse CeO x /Cu(111) catalysts andfound that these composite catalysts can give rise to more abundantactive hydride species than CeO2 or Cu alone. Such propertyis largely attributed to the efficient combination of the unique structuralfeature of CeO x islands and the electronicpromotion from Cu. Moreover, by further modifying the Cu(111) surfacewith pyridine molecules, both thermo- and dynamical stabilities ofthe hydride species can be enhanced.