Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Shen, Gulou, Yang, Haoguang, Hu, Yongke, Zhang, Xiaojie, Zhou, Feng, Li, Huaju, Hong, Kun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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
_version_ 1784866210764029952
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
work_keys_str_mv AT shengulou impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT yanghaoguang impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT huyongke impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT zhangxiaojie impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT zhoufeng impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT lihuaju impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode
AT hongkun impactofsurfaceroughnessonpartitionandselectivityofionicliquidsmixtureinporouselectrode