| Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory | |
| Yao, Yingying1,2; Li, Yao1,2; Liu, Xiaomin1; Zhang, Xiaochun1; Wang, Jianji3; Yao, Xiaoqian1; Zhang, Suojiang1 | |
| 2015-11-01 | |
| 发表期刊 | CHINESE JOURNAL OF CHEMICAL ENGINEERING
 |
| ISSN | 1004-9541 |
| 卷号 | 23期号:11页码:1894-1906 |
| 摘要 | Ionic liquids (ILs) have attracted many attentions in the dissolution of cellulose due to their unique physicochemical properties as green solvents. However, the mechanism of dissolution is still under debate. In this work, computational investigation for the mechanisms of dissolution of cellulose in [Bmim]Cl, [Emim]Cl and [Emim]OAc ILs was performed, and it was focused on the process of breakage of cellulose chain and ring opening using cellobiose as a model molecule. The detailed mechanism and reaction energy barriers were computed for various possible pathways by density functional theoretical method. The key finding was that ILs catalyze the dissolution process by synergistic effect of anion and cation, which led to the cleavage of cellulose chain and formation of derivatives of cellulose. The investigation on ring opening process of cellobiose suggested that carbene formed in ILs played an important role in the side reaction of cellulose, and it facilitated the formation of a covalent bond between cellulose and imidazolium core. These computation results may provide new perspective to understand and apply ILs for pretreatment of cellulose. (C) 2015 The Chemical Industry and Engineering Society of China, and Chemical Industry Press. All rights reserved. |
| 关键词 | Ionic Liquids Cellulose Dissolution Mechanism |
| 文章类型 | Article |
| WOS标题词 | Science & Technology ; Technology |
| DOI | 10.1016/j.cjche.2015.07.018 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | 1-ETHYL-3-METHYLIMIDAZOLIUM CHLORIDE ; HYDROGEN-BONDS ; SIDE REACTION ; DECOMPOSITION ; REGENERATION ; CARBENES ; CATION ; ANION |
| WOS研究方向 | Engineering |
| WOS类目 | Engineering, Chemical |
| 项目资助者 | National Natural Science Foundation of China(21210006 ; Natural Science Foundation of Beijing of China(2131005 ; 21276255 ; 2142029) ; 21406230 ; 91434111) |
| WOS记录号 | WOS:000367271800021 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.ipe.ac.cn/handle/122111/20194 |
| 专题 | 多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China 3.Henan Normal Univ, Sch Chem & Environm Sci, Minist Educ, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, Yingying,Li, Yao,Liu, Xiaomin,et al. Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING,2015,23(11):1894-1906. |
| APA | Yao, Yingying.,Li, Yao.,Liu, Xiaomin.,Zhang, Xiaochun.,Wang, Jianji.,...&Zhang, Suojiang.(2015).Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory.CHINESE JOURNAL OF CHEMICAL ENGINEERING,23(11),1894-1906. |
| MLA | Yao, Yingying,et al."Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory".CHINESE JOURNAL OF CHEMICAL ENGINEERING 23.11(2015):1894-1906. |
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