文献类型：期刊文献

英文题名：General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces

作者：Sun, Xitong[1,2];Chen, Jianfu[1,2];Hu, P.[1,2,3]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Ctr Computat Chem, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Res Inst Ind Catalysis, Shanghai 200237, Peoples R China;[3]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

年份：2020

卷号：41

期号：2

起止页码：294

外文期刊名：CHINESE JOURNAL OF CATALYSIS

收录：;EI(收录号：20195207922912);WOS:【SCI-EXPANDED(收录号:WOS:000499767400008)】；

基金：This work was supported by the National Natural Science Foundation of China (21673072, 21333003, and 91845111).

语种：英文

外文关键词：Hydrogenation; Horiuti-Polanyi mechanism; Water formation; Transition metal; Density functional theory

摘要：It is generally acknowledged in heterogeneous catalysis that hydrogenation follows the so-called Horiuti-Polanyi (HP) mechanism. In this work, a thorough investigation of the mechanism of hydrogenation of hydroxyl groups and O catalyzed by a series of transition metals was carried out through density functional theory calculations, as surface hydroxyls and O are very common species in many catalytic systems. It is found that different metal catalysts exhibit different mechanisms. On some metal catalysts, the non-HP mechanism is preferred, whereas the classic HP mechanism is favored on other catalysts. Detailed analyses of the metal-dependent mechanism shows that the activity toward the dissociation of H-2 decides which mechanism is preferred. On active catalysts, such as Ni and Pt, H-2 prefers to dissociate with strong H adsorption energies, which lead to the classic HP mechanism being favored. On inactive surfaces, on the other hand, the adsorption of H is weak, which results in the non-HP mechanism being preferred. The parameter n, which is a structural descriptor, was defined to understand the different mechanisms. (C) 2020, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.