Density functional theory study of the mechanism of CO methanation on Ni₄/t-ZrO₂ catalysts: Roles of surface oxygen vacancies and hydroxyl groups

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• 作者：Xiaoxia Han^a ; Jinzhou Yang^b ; Bingying Han^b ; Wei Sun^b ; Chaofan Zhao^a ; Yanxue Lu^a ; Zhong Li^b ; Jun Ren^b ; ^{renjun@tyut.edu.cn}
• 关键词：Theoretical calculation ; Catalytic mechanism ; Structure-function relationship ; Activation energy ; Charge analysis
• 刊名：International Journal of Hydrogen Energy
• 出版年：2017
• 出版时间：5 January 2017
• 年：2017
• 卷：42
• 期：1
• 页码：177-192
• 全文大小：4463 K
• 卷排序：42

文摘

Mechanism of CO methanation was explored on Ni4/t-ZrO2 surface. Effect of hydroxyl groups and oxygen vacancies on CO methanation were investigated. Hydroxyl groups and oxygen vacancies were beneficial to the formation of CH4. O vacancy sites promote breakage of the OC bond of CH3O. The productivity and selectivity for CH4 formation is controlled by CH3 formation.