文献类型：期刊文献

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

作者：Lian, Cheng[1,2,3];Zhao, Shuangliang[1,2];Liu, Honglai[1,2];Wu, Jianzhong[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China;[3]Univ Calif Riverside, Dept Environm Chem & Engn, Riverside, CA 92521 USA

年份：2016

卷号：145

期号：20

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20164903099443);WOS:【SCI-EXPANDED(收录号:WOS:000390118200043)】；

基金：This research was sponsored by the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Cheng Lian and Honglai Liu thank the financial support by the National Natural Science Foundation of China (Grant No. 91334203) and the 111 Project of China (Grant No. B08021). Cheng Lian is also grateful to the Chinese Scholarship Council for the visiting fellowship. The numerical calculations were performed at the National Energy Research Scientific Computing Center (NERSC).

语种：英文

外文关键词：Electrodes - Van der Waals forces - Density of liquids - Dispersions - Electrochemistry - Ionic liquids

摘要：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 work, 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. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes. Published by AIP Publishing.