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Density functional theory study on the initial reactions of D-Xylose and D-Xylulose dehydration to furfural
Fang, Xiaowei1,2; Andersson, Martin P.3; Wang, Ze2; Song, Wenli2; Li, Songgeng2
2022
Source PublicationCARBOHYDRATE RESEARCH
ISSN0008-6215
Volume511Pages:10
AbstractThe mechanism of the initial reactions in the acid-catalytic conversion of D-xylose/D-xylulose to furfural was studied with density functional theory. The reactions included mutual transformations among D-xylose, D-xylulose and the intermediate of 1,2-enediol. The catalytic performances of several acids including H2SO4, HNO3, HCl, HBr and HI, and the solvent effects of water and THF (tetrahydrofuran) were studied. A simplified kinetic model of the D-xylose/D-xylulose-to-furfural conversion in water solvent was built, with the assumption that the conversion from 1,2-enediol to furfural was the rate-limiting step and could be treated as one-step reaction. The simulation can well fit the experimental regulation, which verifies the rationality of the model simplification. The dominant reaction pathways from D-xylose/D-xylulose to furfural were deduced based on the calculated energy barriers and corresponding reaction rate constants, with different acid catalysis and reaction mediums.
KeywordReaction mechanisms Kinetic model Energy barriers Rate-limiting step Dominant reaction pathway
DOI10.1016/j.carres.2021.108463
Language英语
WOS KeywordFREE-ENERGY ; ACID ; CONVERSION ; GLUCOSE ; WATER ; MECHANISM ; SOLVATION ; BIOMASS ; HYDROGENATION ; 2-FURALDEHYDE
Funding ProjectNational Key R&D Program of China[2019YFC1906700] ; China Scholarship Council
WOS Research AreaBiochemistry & Molecular Biology ; Chemistry
WOS SubjectBiochemistry & Molecular Biology ; Chemistry, Applied ; Chemistry, Organic
Funding OrganizationNational Key R&D Program of China ; China Scholarship Council
WOS IDWOS:000720842500003
PublisherELSEVIER SCI LTD
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/51114
Collection中国科学院过程工程研究所
Corresponding AuthorAndersson, Martin P.; Wang, Ze
Affiliation1.Xian Thermal Power Res Inst Co LTD, Xian, Shaanxi, Peoples R China
2.Chinese Acad Sci, Univ Chinese Acad Sci, Sino Danish Coll,Inst Proc Engn, Sino Danish Ctr Educ & Res,State Key Lab Multipha, Beijing 100190, Peoples R China
3.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark
Recommended Citation
GB/T 7714
Fang, Xiaowei,Andersson, Martin P.,Wang, Ze,et al. Density functional theory study on the initial reactions of D-Xylose and D-Xylulose dehydration to furfural[J]. CARBOHYDRATE RESEARCH,2022,511:10.
APA Fang, Xiaowei,Andersson, Martin P.,Wang, Ze,Song, Wenli,&Li, Songgeng.(2022).Density functional theory study on the initial reactions of D-Xylose and D-Xylulose dehydration to furfural.CARBOHYDRATE RESEARCH,511,10.
MLA Fang, Xiaowei,et al."Density functional theory study on the initial reactions of D-Xylose and D-Xylulose dehydration to furfural".CARBOHYDRATE RESEARCH 511(2022):10.
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