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Versatile electrification of two-dimensional nanomaterials in water
The recent emergence of nanofluidics has highlighted the exceptional properties of graphene and its boron-nitride counterpart as confining nanomaterials for water and ion transport. Surprisingly, ionic transport experiments have unveiled a consequent electrification of the water/carbon surfaces, wit...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6458114/ https://www.ncbi.nlm.nih.gov/pubmed/30971700 http://dx.doi.org/10.1038/s41467-019-09708-7 |
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author | Grosjean, Benoît Bocquet, Marie-Laure Vuilleumier, Rodolphe |
author_facet | Grosjean, Benoît Bocquet, Marie-Laure Vuilleumier, Rodolphe |
author_sort | Grosjean, Benoît |
collection | PubMed |
description | The recent emergence of nanofluidics has highlighted the exceptional properties of graphene and its boron-nitride counterpart as confining nanomaterials for water and ion transport. Surprisingly, ionic transport experiments have unveiled a consequent electrification of the water/carbon surfaces, with a contrasting response for its water/boron-nitride homologue. In this paper, we report free energy calculations based on ab initio molecular dynamics simulations of hydroxide OH(−) ions in water near graphene and hexagonal boron nitride (h-BN) layers. Our results disclose that both surfaces get charged through hydroxide adsorption, but two strongly different mechanisms are evidenced. The hydroxide species shows weak physisorption on the graphene surface while it exhibits also strong chemisorption on the h-BN surface. Interestingly OH(−) is shown to keep very fast lateral dynamics and interfacial mobility within the physisorbed layer on graphene. Taking into account the large ionic surface conductivity, an analytic transport model allows to reproduce quantitatively the experimental data. |
format | Online Article Text |
id | pubmed-6458114 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-64581142019-04-12 Versatile electrification of two-dimensional nanomaterials in water Grosjean, Benoît Bocquet, Marie-Laure Vuilleumier, Rodolphe Nat Commun Article The recent emergence of nanofluidics has highlighted the exceptional properties of graphene and its boron-nitride counterpart as confining nanomaterials for water and ion transport. Surprisingly, ionic transport experiments have unveiled a consequent electrification of the water/carbon surfaces, with a contrasting response for its water/boron-nitride homologue. In this paper, we report free energy calculations based on ab initio molecular dynamics simulations of hydroxide OH(−) ions in water near graphene and hexagonal boron nitride (h-BN) layers. Our results disclose that both surfaces get charged through hydroxide adsorption, but two strongly different mechanisms are evidenced. The hydroxide species shows weak physisorption on the graphene surface while it exhibits also strong chemisorption on the h-BN surface. Interestingly OH(−) is shown to keep very fast lateral dynamics and interfacial mobility within the physisorbed layer on graphene. Taking into account the large ionic surface conductivity, an analytic transport model allows to reproduce quantitatively the experimental data. Nature Publishing Group UK 2019-04-10 /pmc/articles/PMC6458114/ /pubmed/30971700 http://dx.doi.org/10.1038/s41467-019-09708-7 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Grosjean, Benoît Bocquet, Marie-Laure Vuilleumier, Rodolphe Versatile electrification of two-dimensional nanomaterials in water |
title | Versatile electrification of two-dimensional nanomaterials in water |
title_full | Versatile electrification of two-dimensional nanomaterials in water |
title_fullStr | Versatile electrification of two-dimensional nanomaterials in water |
title_full_unstemmed | Versatile electrification of two-dimensional nanomaterials in water |
title_short | Versatile electrification of two-dimensional nanomaterials in water |
title_sort | versatile electrification of two-dimensional nanomaterials in water |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6458114/ https://www.ncbi.nlm.nih.gov/pubmed/30971700 http://dx.doi.org/10.1038/s41467-019-09708-7 |
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