Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction—A first-principles-based kinetic study
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- 作者：Mingxia Zhoua ; Thong Nguyen-Minh Leb ; Lam K. Huynhc ; Bin Liua ; binliu@ksu.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：WGSR ; water-gas shift reaction ; DFT ; density functional theory ; BEP ; Brø ; nsted-Evans-Polanyi ; TOF ; turnover frequency ; VASP ; Vienna ab initio simulation package ; GGA-PBE ; generalized gradient approximation Perdew-Burke-Ernzerhof ; NEB ; Nudged Elastic Band ; CatMAP ; Catalysis Microkinetic Analysis Package ; BE ; binding energy
- 刊名：Catalysis Today
- 出版年：2017
- 出版时间：1 February 2017
- 年：2017
- 卷：280
- 期：part_P2
- 页码：210-219
- 全文大小：2359 K
文摘
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Periodic DFT calculations were performed on major WGSR and CO methanation paths.
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A microkinetic model, based on first-principles calculations, was established.
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Dependence of CO methanation on surface step edge site has been confirmed.
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H2 in the feed will enable CO methanation to be the dominant reaction.