DFT study of ionic liquids adsorption on circumcoronene shaped graphene
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2017
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| _version_ | 1866916480644284416 |
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| author | Ruzanov, Anton Lembinen, Meeri Ers, Heigo de la Vega, José M. García Lage-Estebanez, Isabel Lust, Enn Ivaništšev, Vladislav B. |
| author_facet | Ruzanov, Anton Lembinen, Meeri Ers, Heigo de la Vega, José M. García Lage-Estebanez, Isabel Lust, Enn Ivaništšev, Vladislav B. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1711_09416 |
| institution | arXiv |
| publishDate | 2017 |
| record_format | arxiv |
| spellingShingle | DFT study of ionic liquids adsorption on circumcoronene shaped graphene Ruzanov, Anton Lembinen, Meeri Ers, Heigo de la Vega, José M. García Lage-Estebanez, Isabel Lust, Enn Ivaništšev, Vladislav B. Soft Condensed Matter Chemical Physics 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. |
| title | DFT study of ionic liquids adsorption on circumcoronene shaped graphene |
| topic | Soft Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/1711.09416 |