文献类型：期刊文献

英文题名：Microscopic insights into the Faradaic reaction effects on the electric double layers

作者：Su, Haiping[1,2];Lian, Cheng[1,2];Gallegos, Alejandro[3];Deng, Shengwei[4];Shang, Yazhuo[1,2];Liu, Honglai[1,2];Wu, Jianzhong[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Sch Chem Engn, Shanghai Engn Res Ctr Hierarch Nanomat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[3]Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA;[4]Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310014, Peoples R China

年份：2020

卷号：215

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20200207994818);WOS:【SCI-EXPANDED(收录号:WOS:000520029300023)】；

基金：This work was sponsored by the National Natural Science Foundation of China (No. 91834301, 21808055 and 21908053), National Natural Science Foundation of China for Innovative Research Groups (No. 51621002), Shanghai Sailing Program (19YF1411700), China Postdoctoral Science Foundation (2019 M651416). This research was also 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. We also thank Dr. Cheng Zhan for the helpful discussion.

语种：英文

外文关键词：Molecular model; Electric double layer; Faradaic capacitance; Classical density functional theory; Pseudocapacitor

摘要：Oxygen-containing functional groups have strong effect on the electrochemical capacitive behavior of carbon electrodes and have been subjected to many experimental investigations. However, there are relatively few theoretical reports on the relation between the oxygen-containing functional groups and the capacitance of carbon supercapacitors. In this study, we present a simple molecular model to describe electric double layer (EDL) in the presence of Faradaic reactions. We find that electrodes modified with oxygen functional groups increase the Faradaic capacitance but have relatively little influence on the EDL capacitance. The theoretical predictions agree quantitatively with experimental observations. We hope that this joint model by combining quantum DFT and classical DFT could provide a theoretical routine to study pseudocapacitors. (C) 2019 Elsevier Ltd. All rights reserved.