Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface

doi:10.1016/j.cplett.2018.04.029

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 磁共振应用研究部

	Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface
	Ren, Guoqing 1; Huang, Ling 2; Xu, Yan 1; Mei, Hua 1; Wang, Guiru 2,3
刊名	CHEMICAL PHYSICS LETTERS
	2018-07-01
卷号	703 页码:1-7
DOI	10.1016/j.cplett.2018.04.029
文献子类	Article
英文摘要	Furfural is a key biomass-derived chemical to produce important biofuels, such as 2-methylfuran. The furfural conversion over Cu(1 1 1)/ZnO catalyst has been investigated by the catalytic evaluation experiments. In order to elucidate the reaction temperature-oriented selectivity, density functional theory calculations were used to study the furfural conversion over Cu(1 1 1) surface. Furfural alcohol forms via F-CHO + 2H -> F-CH2O + H -> F-CH2OH, and 2-methylfuran forms via dehydration of furfuryl alcohol (F-CH2OH + 2H -> F-CH2 + OH+ 2H -> F-CH3 + OH + H -> F-CH3 + H2O). Furthermore, the reaction rates at different temperature (403, 453 and 503 K) have been calculated. As a result, high temperature plays a significant role in enhancing the reaction rate and prompting the reaction selectivity towards 2-methylfuran. (C) 2018 Published by Elsevier B.V.
WOS关键词	TRANSITION-METAL SURFACES ; CATALYTIC CONVERSION ; PROMISING PLATFORM ; REACTION PATHWAYS ; FUEL ADDITIVES ; P-31 NMR ; BIOMASS ; CHEMICALS ; ENERGY ; HYDROGENATION
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000433247400001
资助机构	National Natural Science Foundation of China(21571103 ; National Natural Science Foundation of China(21571103 ; Major Natural Science Projects of the Jiangsu Higher Education Institution(16KJA150005) ; Major Natural Science Projects of the Jiangsu Higher Education Institution(16KJA150005) ; 51503222) ; 51503222) ; National Natural Science Foundation of China(21571103 ; National Natural Science Foundation of China(21571103 ; Major Natural Science Projects of the Jiangsu Higher Education Institution(16KJA150005) ; Major Natural Science Projects of the Jiangsu Higher Education Institution(16KJA150005) ; 51503222) ; 51503222)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/12051]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Nanjing Tech Univ, Coll Chem Engn, Nanjing 210009, Jiangsu, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Ren, Guoqing,Huang, Ling,Xu, Yan,et al. Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface[J]. CHEMICAL PHYSICS LETTERS,2018,703:1-7.
APA	Ren, Guoqing,Huang, Ling,Xu, Yan,Mei, Hua,&Wang, Guiru.(2018).Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface.CHEMICAL PHYSICS LETTERS,703,1-7.
MLA	Ren, Guoqing,et al."Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface".CHEMICAL PHYSICS LETTERS 703(2018):1-7.