Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations
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- 作者：Hè ; ctor Prats ; Leny Á ; lvarez ; Francesc Illas ; Ramó ; n Sayó ; s ; r.sayos@ub.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Kinetic Monte Carlo ; Water gas shift reaction ; Density functional theory ; Mechanisms ; Redox ; Associative ; Carboxyl ; Copper(1  ; 1  ; 1) surface ; Microkinetic model ; Simulations
- 刊名：Journal of Catalysis
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：333
- 期：Complete
- 页码：217-226
- 全文大小：966 K
文摘
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A first principles kinetic Monte Carlo study of the water gas shift reaction on Cu(1 1 1).
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The associative mechanism (carboxyl intermediate) was the main reaction path.
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There is a change in the rate-limiting step from low to high temperature.
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Mixtures with higher CO proportion enhance the production of H2.