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arXiv · 1711.09416

DFT study of ionic liquids adsorption on circumcoronene shaped graphene

Anton Ruzanov·Meeri Lembinen·Heigo Ers·José M. García de la Vega·Isabel Lage-Estebanez·Enn Lust·Vladislav B. Ivaništšev
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Abstract

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 utilised 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 (circumcoronene) 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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Anton Ruzanov, Meeri Lembinen, Heigo Ers, José M. García de la Vega, Isabel Lage-Estebanez, Enn Lust, Vladislav B. Ivaništšev. 2017-11-26. DFT study of ionic liquids adsorption on circumcoronene shaped graphene. https://doi.org/10.1021/acs.jpcc.7b12156

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