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Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study
Yang, Huiqing1; Zheng, Danning1; Zhang, Jingshun1; Chen, Ke1; Li, Junfeng1,2; Wang, Li1; Zhang, Jinglai1; He, Hongyan3; Zhang, Suojiang3
2018-05-30
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume57Issue:21Pages:7121-7129
AbstractThe 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.
DOI10.1021/acs.iecr.8b01148
Language英语
WOS KeywordDENSITY-FUNCTIONAL THEORY ; COCATALYST-FREE CONDITIONS ; CHEMICAL FIXATION ; EFFICIENT CATALYST ; MILD CONDITIONS ; SOLVENT-FREE ; BASIS-SETS ; EPOXIDES ; CYCLOADDITION ; THERMOCHEMISTRY
Funding ProjectNational 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 Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Natural Science Foundation of China ; Program for He'nan Innovative Research Team in University
WOS IDWOS:000434101000006
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/24718
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Li; Zhang, Jinglai; Zhang, Suojiang
Affiliation1.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
Recommended Citation
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.
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