文献类型：期刊文献

英文题名：Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study

作者：Yang, Bo[1,2];Wang, Dong[1,2];Gong, Xue-Qing[1,2];Hu, P.[1,2,3]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Ctr Computat Chem, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, 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：2011

卷号：13

期号：47

起止页码：21146

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000297364300030)】；

基金：The authors thank the financial support from National Basic Research Program (2011CB808505, 2010CB732300) and National Natural Science Foundation of China (21073060). X. Q. G. thanks the support from The Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning. P. H. thanks the Chinese Government for the program of "Thousands Talents".

语种：英文

摘要：Partial hydrogenation of acrolein, the simplest alpha, beta-unsaturated aldehyde, is not only a model system to understand the selectivity in heterogeneous catalysis, but also technologically an important reaction. In this work, the reaction on Pt(211) and Au(211) surfaces is thoroughly investigated using density functional theory calculations. The formation routes of three partial hydrogenation products, namely propenol, propanal and enol, on both metals are studied. It is found that the pathway to produce enol is kinetically favoured on Pt while on Au the route of forming propenol is preferred. Our calculations also show that the propanal formation follows an indirect pathway on Pt(211). An energy decomposition method to analyze the barrier is utilized to understand the selectivities at Pt(211) and Au(211), which reveals that the interaction energies between the reactants involved in the transition states play a key role in determining the selectivity difference.