caa a22 4500 605488363 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-015-1624-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1624-8 A density functional theory study of the water-gas shift reaction promoted by Pt-based catalysts [Elektronische Daten] [Xin Lian, Wenlong Guo, Jiancheng Shu, Xingran Zhang, Zuohua Liu, Yunhuai Zhang, Renlong Liu] The water-gas shift reaction (WGSR) promoted by several Pt-based catalysts Pt3M (M=Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O-H bond in H2O, the formation of OCOH, and the formate dissociation and CO2 desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when H2O and CO2 adsorb on the same Pt atom. Pt3Cu and Pt3Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Springer-Verlag Berlin Heidelberg, 2015 Water-gas shift reaction nationallicence Bimetallic clusters nationallicence Catalysis nationallicence Lian Xin College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Guo Wenlong College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Shu Jiancheng College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Zhang Xingran College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Liu Zuohua College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Zhang Yunhuai College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Liu Renlong College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-015-1624-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1624-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lian Xin College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Guo Wenlong College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Shu Jiancheng College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Zhang Xingran College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Liu Zuohua College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Zhang Yunhuai College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 700 1- Liu Renlong College of Chemical Engineering, Chongqing University, 400044, Chongqing, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214