P-We-86 Theoretical Investigation of the Water-Gas Shift Reaction Catalyzed by Carbonyl Complexes of Iron Group

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Yu Chen, Fuli Zhang, Dong Zhai, Chunming Xu, Jinsen Gao, Liang Zhao and Zhen Zhao, State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing, China
Theoretical calculations at the B3LYP level indicate that Fe(CO)5 and Ru(CO)5 are more favorable for the Water-Gas Shift Reaction (WSGR) than Os(CO)5.