Comparative study on hydrogenation of propanal on Ni(111) and Cu(111) from density functional theory

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• 作者：Wei An ; ^{weian@sues.edu.cn} ; Yong Men ; Jinguo Wang
• 关键词：Hydrogenation ; Propanal ; Ni(111) ; Cu(111) ; DFT
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：394
• 期：Complete
• 页码：333-339
• 全文大小：2545 K
• 卷排序：394

文摘

Hydrogenation of propanal is kinetically much faster on Ni(111) than Cu(111). Hydroxyl route is prefered over alkoxy route on Ni(111). Alkoxy route is prefered over hydroxyl route on Cu(111). Activation barrier for hydrogenation of carbonyl is lowered by H-tunneling effect. η2(C,O)-adsorption mode is beneficial for hydrogenation/dehydrogenation of aldehyde.