中文版 | English
Title

Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations

Author
Corresponding AuthorWang, Yang -Gang
Publication Years
2023-02-01
DOI
Source Title
ISSN
0021-9517
EISSN
1090-2694
Volume418
Abstract
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.
Keywords
URL[Source Record]
Indexed By
Language
English
SUSTech Authorship
First ; Corresponding
Funding Project
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 Research Area
Chemistry ; Engineering
WOS Subject
Chemistry, Physical ; Engineering, Chemical
WOS Accession No
WOS:000923775100001
Publisher
ESI Research Field
CHEMISTRY
Data Source
Web of Science
Citation statistics
Cited Times [WOS]:1
Document TypeJournal Article
Identifierhttp://kc.sustech.edu.cn/handle/2SGJ60CL/475075
DepartmentDepartment of Chemistry
Affiliation
Southern Univ Sci & Technol, Dept Chem, Guangdong Prov Key Lab Catalysis, Shenzhen 518055, Peoples R China
First Author AffilicationDepartment of Chemistry
Corresponding Author AffilicationDepartment of Chemistry
First Author's First AffilicationDepartment of Chemistry
Recommended Citation
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.
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.
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).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Export to Excel
Export to Csv
Altmetrics Score
Google Scholar
Similar articles in Google Scholar
[Yao, Zhen]'s Articles
[Xia, Guang-Jie]'s Articles
[Cao, Wei]'s Articles
Baidu Scholar
Similar articles in Baidu Scholar
[Yao, Zhen]'s Articles
[Xia, Guang-Jie]'s Articles
[Cao, Wei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yao, Zhen]'s Articles
[Xia, Guang-Jie]'s Articles
[Cao, Wei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.