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Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 204,707 : digital, PDF file
Additional Creators
United States. Department of Energy. Office of Basic Energy Sciences, National Natural Science Foundation of China (NSFC), and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this paper, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Finally and furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.
Report Numbers
E 1.99:1340469
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Published through SciTech Connect.
11/29/2016.
"KC0307010"
"ERKCC61"
Journal of Chemical Physics 145 20 ISSN 0021-9606 AM
Lian, Cheng [East China Univ. of Science and Technology, Shanghai (China). School of Chemistry and Molecular Engineering. State Key Lab. of Chemical Engineering; Univ. of California, Riverside, CA (United States). Dept. of Chemical and Environmental Engineering]; Zhao, Shuangliang [East China Univ. of Science and Technology, Shanghai (China). School of Chemistry and Molecular Engineering. State Key Lab. of Chemical Engineering]; Liu, Honglai [East China Univ. of Science and Technology, Shanghai (China). School of Chemistry and Molecular Engineering. State Key Lab. of Chemical Engineering]; Wu, Jianzhong [Univ. of California, Riverside, CA (United States). Dept. of Chemical and Environmental Engineering].
Univ. of California, Riverside, CA (United States)
East China Univ. of Science and Technology, Shanghai (China)
111 Project of China
Chinese Scholarship Council (China)
Funding Information
AC05-00OR22725
91334203
B08021
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