Density functional theory study of acetic acid steam reforming on Ni(111)

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• 作者：Yan-Xiong Ran^a ; Zhen-Yi Du^a ; ^{duzhenyi@tyut.edu.cn} ; Yun-Peng Guo^a ; Jie Feng^a ; Wen-Ying Li^a ; ^b ; ^{ying@tyut.edu.cn} ; ^{goatwing2010@gmail.com}
• 关键词：Acetic acid ; Steam reforming ; Carbon deposition ; Density functional theory ; Ni(111)
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：1 April 2017
• 年：2017
• 卷：400
• 期：Complete
• 页码：97-109
• 全文大小：3762 K
• 卷排序：400

文摘

HOAc decomposition on Ni(111) is CH3COOH* → CH3COO* → CH3CO* → CH2CO* → CH2* → CH*. CH* is identified as the major carbon deposition precursor in HOAc decomposition. The enriched OH* is more preferred than O* to eliminate CH* species on Ni(111). Acetone is formed via CH3CO* + CH* → CH3COCH* → CH3COCH2* → CH3COCH3*. WGS is the RDS during the overall HOAc steam reforming on Ni(111).