Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 5, Pages 2624-2631Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b12156
Keywords
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Funding
- EU through the European Regional Development Fund [TK141, 2020.4.01.15-0011]
- Estonian Research Council [IUT20-13]
- Estonian Personal Research Project [PUT1107]
- short-term scientific missions - COST actions [MP1303, CM1206]
- Graduate School of Functional materials and technologies - European Regional Development Fund at the University of Tartu, Estonia
- EPSRC [EP/K000586/1]
- Comunidad de Madrid [LIQUOR-GAS-S2013/MAE-2800]
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Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilized in energy conversion-and-storage devices along with electrolytes of complementary properties. In this work, we study the interaction of highly concentrated electrolytes (ionic liquids) at a model carbon surface (circum-coronene) using density functional theory methods. Our results indicate the decisive role of the dispersion interactions that noticeably strengthen the circumcoronene-ion interaction. Also, we focus on the adsorption of halide anions as the electrolytes containing these ions are promising for practical use in supercapacitors and solar cells.
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