DOI: 10.1016/j.jcou.2016.02.006
Scopus记录号: 2-s2.0-84959204959
论文题名: Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation
作者: Wang L. ; Huang T. ; Chen C. ; Zhang J. ; He H. ; Zhang S.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2016
卷: 14 起始页码: 61
结束页码: 66
语种: 英语
英文关键词: Co-catalyst
; CO2
; Hexaalkylguanidinium bromide
; Theoretical study
; ZnBr2
英文摘要: 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. © 2016 Published by Elsevier Ltd. 资助项目: National Natural Science Foundation of China
; National Natural Science Foundation of China
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52909
Appears in Collections: 影响、适应和脆弱性
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Recommended Citation:
Wang L.,Huang T.,Chen C.,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,2016-01-01,14