Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study

doi:10.1021/acs.iecr.8b01148

	Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study
	Yang, Huiqing 1; Zheng, Danning 1; Zhang, Jingshun 1; Chen, Ke 1; Li, Junfeng 1,2; Wang, Li 1; Zhang, Jinglai 1; He, Hongyan 3; Zhang, Suojiang 3
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2018-05-30
卷号	57 期号:21 页码:7121-7129
ISSN号	0888-5885
DOI	10.1021/acs.iecr.8b01148
英文摘要	The mechanism of CO2 fixation catalyzed by protic hydroxyl-functionalized quaternary ammonium ionic liquids (ILs) is investigated by two different models, the Single-IL model and the Double-IL model. The relative sequence of catalytic activity calculated by the Single-IL model is contradictory with the experimental result. The situation is totally varied when the Double-IL model is utilized. In this system, ILs are not limited to the catalyst but solvent. The ILs are incorporated into the catalytic system to consider the solvent effect rather than by the existing solvent model. When the solvent effect is included, it is better to distinguish the catalytic activity of three ILs. According to the noncovalent interaction and the atoms in molecules analysis, the highest catalytic activity of tris(2-hydroxyethyl)ammonium bromide ([HTEA]Br) is attributed to its strongest nucleophilic attack and moderate hydrogen bond interaction between IL and reactant. It is necessary to consider the interaction between ILs to get a reliable result. Moreover, the solvent effect aroused by ILs should be carefully considered.
资助项目	National Natural Science Foundation of China[21476061] ; National Natural Science Foundation of China[21503069] ; National Natural Science Foundation of China[21676071] ; Program for He'nan Innovative Research Team in University[15IRTSTHNO05]
WOS关键词	DENSITY-FUNCTIONAL THEORY ; COCATALYST-FREE CONDITIONS ; CHEMICAL FIXATION ; EFFICIENT CATALYST ; MILD CONDITIONS ; SOLVENT-FREE ; BASIS-SETS ; EPOXIDES ; CYCLOADDITION ; THERMOCHEMISTRY
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000434101000006
资助机构	National Natural Science Foundation of China ; Program for He'nan Innovative Research Team in University
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/24717]
专题	中国科学院过程工程研究所
通讯作者	Wang, Li; Zhang, Jinglai; Zhang, Suojiang
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, SE-10691 Stockholm, Sweden 3.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Yang, Huiqing,Zheng, Danning,Zhang, Jingshun,et al. Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2018,57(21):7121-7129.
APA	Yang, Huiqing.,Zheng, Danning.,Zhang, Jingshun.,Chen, Ke.,Li, Junfeng.,...&Zhang, Suojiang.(2018).Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,57(21),7121-7129.
MLA	Yang, Huiqing,et al."Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 57.21(2018):7121-7129.