Journal
CHEMICAL ENGINEERING SCIENCE
Volume 215, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2019.115452
Keywords
Molecular model; Electric double layer; Faradaic capacitance; Classical density functional theory; Pseudocapacitor
Categories
Funding
- National Natural Science Foundation of China [91834301, 21808055, 21908053]
- National Natural Science Foundation of China for Innovative Research Groups [51621002]
- Shanghai Sailing Program [19YF1411700]
- China Postdoctoral Science Foundation [2019 M651416]
- Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences
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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.
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