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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
Source PublicationCHINESE JOURNAL OF CHEMICAL ENGINEERING
ISSN1004-9541
Volume23Issue:11Pages:1894-1906
AbstractIonic 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.
KeywordIonic Liquids Cellulose Dissolution Mechanism
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.cjche.2015.07.018
Indexed BySCI
Language英语
WOS Keyword1-ETHYL-3-METHYLIMIDAZOLIUM CHLORIDE ; HYDROGEN-BONDS ; SIDE REACTION ; DECOMPOSITION ; REGENERATION ; CARBENES ; CATION ; ANION
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(21210006 ; Natural Science Foundation of Beijing of China(2131005 ; 21276255 ; 2142029) ; 21406230 ; 91434111)
WOS IDWOS:000367271800021
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Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/20194
Collection多相复杂系统国家重点实验室
Affiliation1.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
Recommended Citation
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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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