About copper promotion in CH₄ formation from CO hydrogenation on Fe(100): A density functional theory study

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• 作者：Xinxin Tian^a ; ^b ; Tao Wang^d ; Yong Yang^a ; ^c ; Yong-Wang Li^a ; ^c ; Jianguo Wang^a ; Haijun Jiao^a ; ^d ; ^{haijun.jiao@catalysis.de}
• 关键词：DFT ; Copper promotion ; Iron surface ; Methane formation ; Methanol decomposition
• 刊名：Applied Catalysis A: General
• 出版年：2017
• 出版时间：25 January 2017
• 年：2017
• 卷：530
• 期：Complete
• 页码：83-92
• 全文大小：3464 K
• 卷排序：530

文摘

CO hydrogenation to CH4 on clean and Cu-promoted Fe(100) has been computed. Direct CO dissociation and C hydrogenation is more favorable kinetically. Cu promotion can suppress CH4 formation by raising the barriers. Cu promoter can lower the adsorption energies of all surface species. Methanol formation is neither kinetically nor thermodynamically favorable.