Mechanism studies concerning carbon deposition effect of CO methanation on Ni-based catalyst through DFT and TPSR methods

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Mechanism studies concerning carbon deposition effect of CO methanation on Ni-based catalyst through DFT and TPSR methods

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作者：Xiaoxia Han^a ; Jinzhou Yang^b ; Hailong Guo^b ; Zhifeng Qin^b ; Shuyan Zhao^a ; Yanxue Lu^a ; Zhong Li^b ; Jun Ren^b ; ^{renjun@tyut.edu.cn" class="auth_mail" title="E-mail the corresponding author}
关键词：CO methanation ; Ni(111) surface ; Carbon deposition ; Density functional theory (DFT) ; Temperature programmed surface reaction-Mass spectrometer (TPSR-MS)
刊名：International Journal of Hydrogen Energy
出版年：2016
出版时间：1 June 2016
年：2016
卷：41
期：20
页码：8401-8411
全文大小：5449 K

文摘

•: The mechanism of CO methanation was explored on Ni(111) surface.
•: The effect of carbon deposition on CO methanation was investigated.
•: Rate-determining step for CO methanation on Ni(111) surface is CO →C + O.
•: Rate-limiting step for CO methanation on C-Ni(111) surface is CH₃ hydrogenation.
•: Slight deposition of carbon is beneficial for CO methanation.

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