CAJ | 학술논문

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。
종술료대구유엄범공업응용적수매기변환（WGS）반응진행이론모의소취득적진전,중점토론반응궤리방면획득적성과。대우전통적동자、철락화고목등비균상최화제이언,최기궤리화양화환원궤리점통치지위,이조제화재체대반응궤리야유영향,유시심지직접삼여반응과정。대개진형、신형최화제여금혹부재금등최화WGS반응궤리적인식과정상미결속。대철족탄기락합균상최화WGS반응궤리적리해축보심입。이론모의연구장종소수간단적WGS모형체계확전도경다복잡적진실체계;재예언신적최화체계반응궤리상,여실험연구상비,유망체현출비용저화비상편리적우세,병능위최화제적설계제공이론의거화성공안례。
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.