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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
ISSN1004-9541
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
DOI10.1016/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
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
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
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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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