Affiliation:
1. State Key Laboratory of Chemical Resource Engineering Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology Beijing 100029 P. R. China
2. Institute of Engineering Technology SINOPEC Catalyst Co., Ltd. Beijing 110112 P. R. China
Abstract
AbstractWater‐gas shift (WGS) reaction offers a dominating path to hydrogen generation from fossil fuel, in which heterogeneous metal catalysts play a crucial part in this course. This review highlights and summarizes recent developments on theoretical calculations of metal catalysts developed to date, including surface structure (e. g., monometallic and polymetallic systems) and interface structure (e. g., supported catalysts and metal oxide composites), with special emphasis on the characteristics of crystal‐face effect, alloying strategy, and metal‐support interaction. A systematic summarization on reaction mechanism was performed, including redox mechanism, associative mechanism as well as hybrid mechanism; the development on chemical kinetics (e. g., molecular dynamics, kinetic Monte Carlo and microkinetic simulation) was then introduced. At the end, challenges associated with theoretical calculations on metal catalysts toward WGS reaction are discussed and some perspectives on the future advance of this field are provided.
Funder
National Natural Science Foundation of China
National Key Research and Development Program of China
Natural Science Foundation of Beijing Municipality
Subject
General Chemistry,Catalysis,Organic Chemistry
Cited by
7 articles.
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