南方科技大学知识苑(SUSTech KC): Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations

题名	Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations
作者	Yao, Zhen; Xia, Guang-Jie; Cao, Wei; Zeng, Ke-Han; Wang, Yang -Gang
通讯作者	Wang, Yang -Gang
发表日期	2023-02-01
DOI	10.1016/j.jcat.2022.12.024
发表期刊	JOURNAL OF CATALYSIS 影响因子和分区
ISSN	0021-9517
EISSN	1090-2694
卷号	418页码:1-12
摘要	The catalytic hydrogenation of biomass-derived compounds in the aqueous phase is crucial to upgrading renewable biochemicals and biofuels. Herein, by combining density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we have explored the selective hydrogenation mechanism of furfural on the copper surface with a fully explicit solvation model. The presence of water solvent could significantly affect the reaction mechanism, in adjunct with the charge interactions between the reaction intermediates and the Cu surface. It demonstrates a proton-shuttling mechanism for furfural hydrogenation where the initial hydrogen source for reducing the carbonyl group is from the dissociation of the adjacent water. Furthermore, the water solvation effect results in the dynamic charge separation between the copper surface and the reaction intermediates, significantly reducing the energy barrier. These results deepen our mechanistic understanding of selective hydrogenation of furfural over Cu-catalysts, paving the way for upgrading renewable biomass derivatives in applications. (c) 2023 Elsevier Inc. All rights reserved.
关键词	Biomass conversion Furfural Furfuryl alcohol Density functional theory (DFT) Ab initio molecular dynamics Explicit solvation
相关链接	[来源记录]
收录类别	SCI ; EI
语种	英语
学校署名	第一 ; 通讯
资助项目	NSFC of China["22003022","22203041"] ; Natural Science Foundation of Guangdong Province of China[2021A1515010213] ; Guangdong "Pearl River" Talent Plan[2019QN01L353] ; Guangdong Provincial Key Laboratory of Catalysis[2020B121201002] ; Guangdong Basic and Applied Basic Research Foundation, China[2021A1515110406]
WOS研究方向	Chemistry ; Engineering
WOS类目	Chemistry, Physical ; Engineering, Chemical
WOS记录号	WOS:000923775100001
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
EI入藏号	20230213375703
EI主题词	Aldehydes ; Bioconversion ; Biomass ; Copper ; Furfural ; Hydrogenation ; Molecular dynamics ; Reaction intermediates ; Reaction kinetics ; Solvation ; Surface reactions
EI分类号	Copper:544.1 ; Biochemistry:801.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4
ESI学科分类	CHEMISTRY
来源库	Web of Science
引用统计	被引频次[WOS]：11
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/475075
专题	理学院_化学系
作者单位	Southern Univ Sci & Technol, Dept Chem, Guangdong Prov Key Lab Catalysis, Shenzhen 518055, Peoples R China
第一作者单位	化学系
通讯作者单位	化学系
第一作者的第一单位	化学系
推荐引用方式 GB/T 7714	Yao, Zhen,Xia, Guang-Jie,Cao, Wei,et al. Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations[J]. JOURNAL OF CATALYSIS,2023,418:1-12.
APA	Yao, Zhen,Xia, Guang-Jie,Cao, Wei,Zeng, Ke-Han,&Wang, Yang -Gang.(2023).Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations.JOURNAL OF CATALYSIS,418,1-12.
MLA	Yao, Zhen,et al."Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations".JOURNAL OF CATALYSIS 418(2023):1-12.