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Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2
Tan, Xin1,3; Liu, Xiaomin1,2; Yao, Xiaoqian1; Zhang, Yaqin1; Jiang, Kun1,3
2019-01-09
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume58Issue:1Pages:34-43
AbstractConversion of carbon dioxide (CO2) to valuable materials is important to academia and the chemical industry. Fixation of carbon dioxide catalyzed by ionic liquids (ILs) is an attractive option. Much work has been done in the fixation of carbon dioxide catalyzed by ILs, but most of it focused on reactions catalyzed by one molecule. In this work, we studied the existence of IL clusters in a series of systems containing hydroxyl-functionalized ILs (HFILs) through a series of theoretical calculations. The intermolecular interactions and microstructures of IL clusters were studied by molecular dynamics (MD) simulations. The results indicated that three-ion clusters to six-ion clusters exist in systems, while the number of clusters decreased as the cluster size increased. Instead of studying the single ion or ionic pair catalytic processes, we gained more insight into the catalytic effects of ionic liquid clusters on the fixation of CO2 by using density functional theory (DFT) calculations. Results suggested that the activity of ILs could be enhanced to a certain extent in the presence of clusters.
DOI10.1021/acs.iecr.8b03947
Language英语
WOS KeywordCARBON-DIOXIDE ; MOLECULAR-DYNAMICS ; INITIAL CONFIGURATIONS ; STYRENE CARBONATE ; CATIONIC CLUSTERS ; CHEMICAL FIXATION ; CHARGED IONS ; CYCLOADDITION ; OXIDE ; SALTS
Funding ProjectNational Science Fund for Excellent Young Scholars[21722610] ; National Key R&D Program of China[2017YFB0307303] ; Natural Science Foundation of Beijing of China[2182073] ; National Natural Scientific Fund of China[91534116] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH022] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC011]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Science Fund for Excellent Young Scholars ; National Key R&D Program of China ; Natural Science Foundation of Beijing of China ; National Natural Scientific Fund of China ; Key Research Program of Frontier Sciences, CAS
WOS IDWOS:000455690400006
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/27780
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Xiaomin
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ionic Liquids Clean Proc, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, 1 North Second St, Beijing 100190, Peoples R China
2.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China
3.Univ Chinese Acad Sci, Sch Chem & Chem Engn, 19A Yuquan Rd, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Tan, Xin,Liu, Xiaomin,Yao, Xiaoqian,et al. Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2019,58(1):34-43.
APA Tan, Xin,Liu, Xiaomin,Yao, Xiaoqian,Zhang, Yaqin,&Jiang, Kun.(2019).Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,58(1),34-43.
MLA Tan, Xin,et al."Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 58.1(2019):34-43.
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