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Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface

文献类型：期刊论文

作者Wang, Yanlei1,2; Qian, Cheng1,2; Huo, Feng1,2; Xu, Baohua1,2; He, Hongyan1,2; Zhang, Suojiang1,2
刊名AICHE JOURNAL
出版日期2020-10-17
页码10
关键词computer simulations diffusion electrical double layer ionic liquids thermodynamics
ISSN号0001-1541
DOI10.1002/aic.17060
英文摘要The transport behavior of CO(2)at the ionic liquids (ILs)-electrode interface was revealed from the thermodynamic view via molecular dynamics simulations. The hopping and self-diffusive mechanisms were identified in the interfacial and bulk region, and thereafter a hopping-diffusion model was developed to evaluate the transport resistance of CO(2)from bulk to the interface. Meanwhile, the vibrational spectrum and entropy change of CO(2)at the interface were calculated using the thermodynamic analysis method. For ILs with the same cation ([Emim](+)), both transport resistance and entropy decrease follow the order: [BF4](-) < [AC](-) < [NO3](-), indicating [BF4](-)possesses the faster CO(2)transport efficiency across the electrical double layer. Furthermore, the methyl substitution effect on transport and thermodynamic properties was clarified, indicating the coupling relation between the transport process and thermodynamic advantage. These findings can lay the ground for the molecule design of ILs-electrode interface in the applications in the chemical engineering field.
WOS关键词CO2 ; REDUCTION ; DYNAMICS ; CAPTURE ; FORCE ; ELECTROREDUCTION ; SIMULATION ; ACCURATE ; INSIGHTS
资助项目National Natural Science Foundation of China[21808220] ; National Natural Science Foundation of China[21890762] ; National Natural Science Foundation of China[21922813] ; Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2019-A-08] ; Fund of Youth Innovation Promotion Association of Chinese Academy of Sciences[2017066] ; Key Research Program of Frontier Sciences[CAS ZDBS-LY-JSC022]
WOS研究方向Engineering
语种英语
WOS记录号WOS:000578025500001
出版者WILEY
资助机构National Natural Science Foundation of China ; Fund of State Key Laboratory of Multiphase Complex Systems ; Fund of Youth Innovation Promotion Association of Chinese Academy of Sciences ; Key Research Program of Frontier Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/42404]  
专题中国科学院过程工程研究所
通讯作者He, Hongyan; Zhang, Suojiang
作者单位1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Yanlei,Qian, Cheng,Huo, Feng,et al. Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface[J]. AICHE JOURNAL,2020:10.
APA Wang, Yanlei,Qian, Cheng,Huo, Feng,Xu, Baohua,He, Hongyan,&Zhang, Suojiang.(2020).Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface.AICHE JOURNAL,10.
MLA Wang, Yanlei,et al."Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface".AICHE JOURNAL (2020):10.

入库方式： OAI收割

来源：过程工程研究所

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