Journal
ELECTROCHIMICA ACTA
Volume 425, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2022.140692
Keywords
Electrochemistry; Ionic liquids; Electrical double layer; Molecular dynamics; Density functional calculations; Interface; Adsorption
Categories
Funding
- NSFC [21825302]
- Taishan Scholar Program of Shandong Province of China [tsqn201909122]
- Tianjin Supercomputer Centers
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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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