期刊
ELECTROCHIMICA ACTA
卷 425, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2022.140692
关键词
Electrochemistry; Ionic liquids; Electrical double layer; Molecular dynamics; Density functional calculations; Interface; Adsorption
资金
- NSFC [21825302]
- Taishan Scholar Program of Shandong Province of China [tsqn201909122]
- Tianjin Supercomputer Centers
In this study, using density functional theory calculations, the researchers successfully predicted the differential capacitance curve in ionic liquid based electrical double layer and discovered a new type of ionic liquid crowding state. These findings provide new insights into the understanding of ionic liquid at electrified interfaces.
In ionic liquid based electrical double layer, crowding state is used to explain the unique shape of the differential capacitance curve. However, the differential capacitance values are still significantly underestimated and an impractically high electrode potential is required to observe the crowding state in simulations. In this study, based on the electrode charge distribution obtained from joint density functional theory calculations, we successfully predict the differential capacitance curve with both shape and magnitude correct. At the same time, we find a new type of ionic liquid crowding state at low potentials within the electrochemical window, which is induced by adsorption state transition of organic ions. These results provide new insights in understanding ionic liquid at electrified interfaces.
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