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Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode
Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model par...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9823643/ https://www.ncbi.nlm.nih.gov/pubmed/36615961 http://dx.doi.org/10.3390/nano13010051 |
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author | Shen, Gulou Yang, Haoguang Hu, Yongke Zhang, Xiaojie Zhou, Feng Li, Huaju Hong, Kun |
author_facet | Shen, Gulou Yang, Haoguang Hu, Yongke Zhang, Xiaojie Zhou, Feng Li, Huaju Hong, Kun |
author_sort | Shen, Gulou |
collection | PubMed |
description | Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model parameters for each ion are determined by fitting experimental data of pure IL density. The results show that the smaller anions are densely accumulated near the rough surface and are the dominant species at a high positive potential. The exclusion of larger anions is enhanced by roughness at almost all potentials. At negative potential, the surface roughness promotes the adsorption of cations, and the partition coefficient increases with roughness. The partition coefficient of smaller anions is virtually independent of roughness. At positive potential, the surface roughness only promotes the adsorption of smaller anions and raises the partition coefficient. The partition coefficient of smaller anions is far greater than one. The selectivity of smaller anions for rough surfaces is very high and increases with roughness. The surface charge of a more uneven surface is significantly higher (about 30%) at a high potential. |
format | Online Article Text |
id | pubmed-9823643 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-98236432023-01-08 Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode Shen, Gulou Yang, Haoguang Hu, Yongke Zhang, Xiaojie Zhou, Feng Li, Huaju Hong, Kun Nanomaterials (Basel) Article Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model parameters for each ion are determined by fitting experimental data of pure IL density. The results show that the smaller anions are densely accumulated near the rough surface and are the dominant species at a high positive potential. The exclusion of larger anions is enhanced by roughness at almost all potentials. At negative potential, the surface roughness promotes the adsorption of cations, and the partition coefficient increases with roughness. The partition coefficient of smaller anions is virtually independent of roughness. At positive potential, the surface roughness only promotes the adsorption of smaller anions and raises the partition coefficient. The partition coefficient of smaller anions is far greater than one. The selectivity of smaller anions for rough surfaces is very high and increases with roughness. The surface charge of a more uneven surface is significantly higher (about 30%) at a high potential. MDPI 2022-12-22 /pmc/articles/PMC9823643/ /pubmed/36615961 http://dx.doi.org/10.3390/nano13010051 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Shen, Gulou Yang, Haoguang Hu, Yongke Zhang, Xiaojie Zhou, Feng Li, Huaju Hong, Kun Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title | Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title_full | Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title_fullStr | Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title_full_unstemmed | Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title_short | Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode |
title_sort | impact of surface roughness on partition and selectivity of ionic liquids mixture in porous electrode |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9823643/ https://www.ncbi.nlm.nih.gov/pubmed/36615961 http://dx.doi.org/10.3390/nano13010051 |
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