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Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation
Wang, Li1; Huang, Tengfei1; Chen, Ci1; Zhang, Jinglai1; He, Hongyan2; Zhang, Suojiang2
2016-06-01
发表期刊JOURNAL OF CO2 UTILIZATION
ISSN2212-9820
卷号14期号:JUNE页码:61-66
摘要Numerous binary catalysts of IL/Lewis acid have been developed for the coupling reaction of carbon dioxide and epoxides to form cyclic carbonates with high catalytic activity under benign environment. However, the mechanism is still obscure for most of catalysts. The catalytic mechanism of the binary catalysts hexaalkylguanidinium bromide/ZnBr2 is elucidated by theoretical method in this work to obtain the reason of their high catalytic activity. Owing to the complicated of the binary catalysts, there are lots of possible attack forms. Finally, it is confirmed that the electrophilic attack from the Zn complex and the nucleophilic attack from the Br anion are the essential factors to promote the ring opening of PO. Following the most favorable route, the catalytic activity of different binary catalysts, including the ILs/ZnBr2 and NBu4Br/Zn(salphen), is compared. Moreover, the influence of the bulk of hexaalkylguanidinium salt on the catalytic activity is studied. The catalytic activity is enhanced with the increased bulk of the hexaalkylguanidinium salt. It is expected that our theoretical study would provide valuable clues to further refine the binary catalysts. (C) 2016 Elsevier Ltd. All rights reserved.
关键词Co2 Hexaalkylguanidinium Bromide Znbr2 Co-catalyst Theoretical Study
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.jcou.2016.02.006
收录类别SCI
语种英语
关键词[WOS]QUATERNARY AMMONIUM-SALTS ; CYCLIC ORGANIC CARBONATES ; IONIC LIQUID CATALYSTS ; AZA-MICHAEL ADDITION ; ALPHA,BETA-UNSATURATED AMIDES ; SUPERCRITICAL CONDITIONS ; CHEMICAL FIXATION ; PROPYLENE-OXIDE ; HENRY REACTION ; DIOXIDE
WOS研究方向Chemistry ; Engineering
WOS类目Chemistry, Multidisciplinary ; Engineering, Chemical
项目资助者National Natural Science Foundation of China(21376063 ; Program for He'nan Innovative Research Team in University(15IRTSTHN005) ; Natural Science Foundation of He'nan Province of China(142300410120 ; Science Foundation of Henan Province(14A150034) ; 21476061) ; 152102410029 ; 152102410028)
WOS记录号WOS:000376663900007
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/122111/21091
专题多相复杂系统国家重点实验室
作者单位1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
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GB/T 7714
Wang, Li,Huang, Tengfei,Chen, Ci,et al. Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation[J]. JOURNAL OF CO2 UTILIZATION,2016,14(JUNE):61-66.
APA Wang, Li,Huang, Tengfei,Chen, Ci,Zhang, Jinglai,He, Hongyan,&Zhang, Suojiang.(2016).Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation.JOURNAL OF CO2 UTILIZATION,14(JUNE),61-66.
MLA Wang, Li,et al."Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation".JOURNAL OF CO2 UTILIZATION 14.JUNE(2016):61-66.
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