文献类型：期刊文献

英文题名：Quantifying ion desolvation effects on capacitances of nanoporous electrodes with liquid electrolytes

作者：Qing, Leying[1,2];Long, Ting[1,2];Yu, Hongping[1,2];Li, Yu[1,2];Tang, Weiqiang[1,2];Bao, Bo[1,2];Zhao, Shuangliang[1,2,3,4]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China;[4]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2021

卷号：240

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20211810294858);WOS:【SCI-EXPANDED(收录号:WOS:000656201700010)】；

基金：This work is supported by National Natural Science Foundation of China (Nos. 91934302, U1707602, and 21878078), and the 111 Project of China (No. B08021). L.Q. is grateful to the China Scholarship Council. We thank Dr. Jiabo Tao for providing the simulation data of MeCN in slit pores for our comparison.

语种：英文

外文关键词：Ion desolvation effect; Capacitance; Microporous electrode; Multiscale approach; Classical density functional theory

摘要：Understanding ion desolvation effect in microporous electrodes is helpful towards high-efficient energy storage. Herein, we evaluate the contribution of ion desolvation to the electrochemical performance of microporous electrodes with a proposed multiscale approach. By combining the molecular density functional theory (DFT) with the simple DFT, we determine the ion solvation diameters in confined liquid acetonitrile, and then predict the capacitances of microporous electrodes involving acetonitrile-based electrolytes through a solvation-diameter-dependent coarse-grained model. We find that the ion solvation diameter displays an oscillatory decline as decreasing the pore size of nanoslit. Integrating this decline relation with the pore size distributions of microporous electrodes we show that the capacitances of practical electrodes can be quantitatively predicted in comparison with experimental measurements. This work not only provides a promising multiscale approach for investigating the properties of confined electrolytes, but also casts insights for the design and preparation of high-performance supercapacitors. (c) 2021 Elsevier Ltd. All rights reserved.