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Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface
Wang, Yanlei1,2; Qian, Cheng1,2; Huo, Feng1,2; Xu, Baohua1,2; He, Hongyan1,2; Zhang, Suojiang1,2
2020-10-17
Source PublicationAICHE JOURNAL
ISSN0001-1541
Pages10
AbstractThe 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.
Keywordcomputer simulations diffusion electrical double layer ionic liquids thermodynamics
DOI10.1002/aic.17060
Language英语
WOS KeywordCO2 ; REDUCTION ; DYNAMICS ; CAPTURE ; FORCE ; ELECTROREDUCTION ; SIMULATION ; ACCURATE ; INSIGHTS
Funding ProjectNational 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 Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational 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
WOS IDWOS:000578025500001
PublisherWILEY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/42405
Collection中国科学院过程工程研究所
Corresponding AuthorHe, Hongyan; Zhang, Suojiang
Affiliation1.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
Recommended Citation
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.
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