Density functional theory study on the initial reactions of D-Xylose and D-Xylulose dehydration to furfural
文献类型：期刊论文
| 作者 | Fang, Xiaowei2,3; Andersson, Martin P.1; Wang, Ze3; Song, Wenli3; Li, Songgeng3 |
| 刊名 | CARBOHYDRATE RESEARCH
 |
| 出版日期 | 2022 |
| 卷号 | 511页码:10 |
| 关键词 | Reaction mechanisms Kinetic model Energy barriers Rate-limiting step Dominant reaction pathway |
| ISSN号 | 0008-6215 |
| DOI | 10.1016/j.carres.2021.108463 |
| 英文摘要 | The 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. |
| WOS关键词 | FREE-ENERGY ; ACID ; CONVERSION ; GLUCOSE ; WATER ; MECHANISM ; SOLVATION ; BIOMASS ; HYDROGENATION ; 2-FURALDEHYDE |
| 资助项目 | National Key R&D Program of China[2019YFC1906700] ; China Scholarship Council |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000720842500003 |
| 出版者 | ELSEVIER SCI LTD |
| 资助机构 | National Key R&D Program of China ; China Scholarship Council |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/51113]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Andersson, Martin P.; Wang, Ze |
| 作者单位 | 1.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark 2.Xian Thermal Power Res Inst Co LTD, Xian, Shaanxi, Peoples R China 3.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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