Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

doi:10.1063/1.4968037

Title: Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Journal Article · Tue Nov 29 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4968037· OSTI ID:1340469

Lian, Cheng ^[1]; Zhao, Shuangliang ^[1]; Liu, Honglai ^[1]; Wu, Jianzhong ^[2]

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

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.

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Research Organization:: Univ. of California, Riverside, CA (United States); East China Univ. of Science and Technology, Shanghai (China); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); 111 Project of China; Chinese Scholarship Council

Grant/Contract Number:: AC05-00OR22725; 91334203; B08021; AC02-05CH11231

OSTI ID:: 1340469

Alternate ID(s):: OSTI ID: 1333764

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 20; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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Title: Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

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