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Citation: LIU Xiao-Ming, NI Zhe-Ming, YAO Ping, XU Qian, MAO Jiang-Hong, WANG Qiao-Qiao. Comparison of Three Reaction Mechanisms for the Water Gas Shift Reaction on Au(111) Surface[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1599-1606. doi: 10.3866/PKU.WHXB20100625 shu

Comparison of Three Reaction Mechanisms for the Water Gas Shift Reaction on Au(111) Surface

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

Received Date: 15 January 2010
Available Online: 30 April 2010

A detailed density functional theory (DFT) investigation revealed three possible mechanisms (redox mechanism, carboxyl mechanism, and formate intermediate mechanism) for the water-gas shift reaction on Au(111) surface. All the pertinent species (H2O, CO, OH, O, H, CO2, COOH, HCOO) were calculated. We obtained their preferred adsorption sites. We characterized the reaction pathway containing 14 elementary steps and calculated the reaction potential energy surfaces. The calculation results show that the carboxyl mechanism and the redox mechanism are feasible while the formate intermediate mechanism is unlikely because of its high formation barrier. Our calculations also show that the carboxyl mechanism is more probable compared with the redox mechanism and the most feasible reaction pathway is H2O→-H OH→+COCOOH→+OHCO2.
- Density functional theory,
- Au(111) surface,
- Reaction mechanism
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