关键词: 反应机理, 水煤气变换反应, 密度泛函, 分子模拟, 反应机理, 水煤气变换反应, 密度泛函, 分子模拟

Abstract: The progress of theoretical simulation of catalytic water-gas-shift （WGS） reaction is reviewed，by focusing on the reaction mechanism. As to traditional Cu-Zn-，Fe-Cr-，and Co-Mo-based heterogeneous catalysts，carboxyl and redox mechanisms dominate. Promoters and supports also affect the entire reaction process，and may take part in the reaction process directly. Improved or novel catalysts，such as gold or gold-loaded catalyst have also been explored theoretically，and there is also no end to apprehending respective catalytic reaction mechanism. For those homogeneous catalytic reactions like WGS catalyzed by carbonyls of iron group，the understanding of the reaction mechanism is getting deeper. Theoretical studies are expected to expand from those simple model systems to more complex and real WGS model systems. Theoretical studies will show their advantages，such as convenience and low cost，in comparison with experimental investigation，and also provide successful examples for the design of catalysts.

Key words: reaction mechanism, water-gas-shift, DFT, molecular simulation, reaction mechanism, water-gas-shift reaction, density functional theory （DFT）, molecular simulation