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Citation: MAO Jiang-Hong, NI Zhe-Ming, PAN Guo-Xiang, XU Qian. Mechanism of the Copper-Catalyzed Water Gas Shift Reaction[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 2059-2064. doi: 10.3866/PKU.WHXB20081121 shu

Mechanism of the Copper-Catalyzed Water Gas Shift Reaction

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China

Received Date: 22 July 2008
Available Online: 6 October 2008

A detailed density functional theory (DFT) investigation revealed three possible micro-mechanisms of the water-gas shift reaction catalyzed by copper. Geometries of stationary points (reactants, intermediates, transition states and products) were optimized with the self-consistent Perdew-Wang-91 generalized gradient approximation (GGA-PW91) method. All transition states were verified by the frequency analysis method. Results showed that the formate mechanismhad a lowprobability, while the carboxyl mechanismand the redox mechanismwere more probable. During the carboxyl mechanism, the intermediate COOH(s) was formed followed by its decomposition via disproportionation with OH (s). The calculated activation energy barrier for the carboxyl mechanism was 3.8 kJ·mol-1, which was lower than that for the redox mechanism.
- Water gas shift reaction; Reaction mechanism; Density functional theory; Transition state
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