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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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 Zhou^a ; Thong Nguyen-Minh Le^b ; Lam K. Huynh^c ; Bin Liu^a ; ^{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

•: Periodic DFT calculations were performed on major WGSR and CO methanation paths.
•: A microkinetic model, based on first-principles calculations, was established.
•: Dependence of CO methanation on surface step edge site has been confirmed.
•: H₂ in the feed will enable CO methanation to be the dominant reaction.

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