文献类型：期刊文献

英文题名：Hunting ionic liquids with large electrochemical potential windows

作者：Lian, Cheng[1];Liu, Honglai[1];Li, Chunzhong[2];Wu, Jianzhong[3]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China;[3]Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA

年份：2019

卷号：65

期号：2

起止页码：804

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20184906208864);WOS:【SCI-EXPANDED(收录号:WOS:000459660200033)】；

基金：This work was sponsored by the National Natural Science Foundation of China (Nos. 91534202, 21808055, 21476072), National Natural Science Foundation of China for Innovative Research Groups (No. 51621002), and the 111 Project of China (No. B08021). Cheng Lian also thanks the Project funded by Shanghai Sailing Program (18YF1405400), Fundamental Research Funds for the Central Universities (WJ1814016), China Postdoctoral Science Foundation (2017M620137), and the National Postdoctoral Program for Innovative Talents (BX201700076). Jianzhong Wu thanks the financial support 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.

语种：英文

外文关键词：electrochemical potential windows; density functional theory; room temperature ionic liquids; cation-anion pairs; HOMO-LUMO energy gap

摘要：Ionic liquids (ILs) with large electrochemical potential windows (EPWs) are ideally suited to improve the energy and power density of electrical devices for energy storage. However, guidelines are scarcely available for the selection or systematic screening of ILs for practical applications. Here, we present theoretical predictions for the EPW of thousands of cation-anion pairs based on a long-range corrected hybrid density functional theory. The cathodic and anodic potential limits were estimated from the highest occupied molecular orbital and lowest unoccupied molecular orbital energies of individual cations and anions. The approximate method predicts EPWs in reasonable agreement with existing experimental data for several commonly used ionic systems and can be used as a screening tool for a large library of ILs. Five most stable anions, with the cathode stability in the order of B[CN](4)>PF6>BF4>BOB>NTf2, have been identified. These anions provide the largest EPWs when they are paired with conventional organic cations. The cation stability is reduced upon elongation of the alkyl chain length or branching of the molecular backbone. (c) 2018 American Institute of Chemical Engineers AIChE J, 65: 804-810, 2019