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

摘要： 综述了对具有广泛工业应用的水煤气变换（WGS）反应进行理论模拟所取得的进展，重点讨论反应机理方面获得的成果。对于传统的铜锌、铁铬和钴钼等非均相催化剂而言，羧基机理和氧化还原机理占统治地位，而助剂和载体对反应机理也有影响，有时甚至直接参与反应过程。对改进型、新型催化剂如金或负载金等催化WGS反应机理的认识过程尚未结束。对铁族羰基络合均相催化WGS反应机理的理解逐步深入。理论模拟研究将从少数简单的WGS模型体系扩展到更多复杂的真实体系；在预言新的催化体系反应机理上，与实验研究相比，有望体现出费用低和非常便利的优势，并能为催化剂的设计提供理论依据和成功案例。

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