Decomposition mechanism of formic acid on Cu (111) surface: A theoretical study

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• 作者：Zhao Jiang ; ^{jiangzhao@mail.xjtu.edu.cn} ; Pei Qin ; Tao Fang
• 关键词：DFT ; Formic acid ; Decomposition ; Cu (111) surface
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：857-864
• 全文大小：1343 K
• 卷排序：396

文摘

Adsorption and decomposition mechanism of HCOOH on Cu (111) were investigated using DFT calculations. The stable co-adsorption configurations of related intermediates were identified. Five dissociation pathways of HCOOH via initial HO, CH and CO bond scissions were considered and analyzed.