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How do the doping concentrations of N and B in graphene modify the water adsorption?

Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water adsorption on N- and B-doped graphene. However, there are no reports available...

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Autores principales: Pham, Thi Tan, Pham, Thanh Ngoc, Chihaia, Viorel, Vu, Quang Anh, Trinh, Thuat T., Pham, Trung Thanh, Van Thang, Le, Son, Do Ngoc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033564/
https://www.ncbi.nlm.nih.gov/pubmed/35479230
http://dx.doi.org/10.1039/d1ra01506k
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author Pham, Thi Tan
Pham, Thanh Ngoc
Chihaia, Viorel
Vu, Quang Anh
Trinh, Thuat T.
Pham, Trung Thanh
Van Thang, Le
Son, Do Ngoc
author_facet Pham, Thi Tan
Pham, Thanh Ngoc
Chihaia, Viorel
Vu, Quang Anh
Trinh, Thuat T.
Pham, Trung Thanh
Van Thang, Le
Son, Do Ngoc
author_sort Pham, Thi Tan
collection PubMed
description Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water adsorption on N- and B-doped graphene. However, there are no reports available that elucidate the influences of the N and B doping content in graphene on the microscopic geometrical structure and the electronic properties of the adsorbed water. Thus, this work is devoted to solving this problem using self-consistent van der Waals density functional theory calculations. The N and B doping contents of 0.0, 3.1, 6.3, and 9.4% were considered. The results showed that the binding energy of water increases almost linearly as a function of doping content at all concentrations for N-doped graphene but below 6.3% for B-doped graphene. In the linear range, the binding energy increases by approximately 30 meV for each increment of the doping ratio. Analyses of the geometric and electronic structures explained the enhancement of the water–graphene interaction with the variation in doping percentage.
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spelling pubmed-90335642022-04-26 How do the doping concentrations of N and B in graphene modify the water adsorption? Pham, Thi Tan Pham, Thanh Ngoc Chihaia, Viorel Vu, Quang Anh Trinh, Thuat T. Pham, Trung Thanh Van Thang, Le Son, Do Ngoc RSC Adv Chemistry Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water adsorption on N- and B-doped graphene. However, there are no reports available that elucidate the influences of the N and B doping content in graphene on the microscopic geometrical structure and the electronic properties of the adsorbed water. Thus, this work is devoted to solving this problem using self-consistent van der Waals density functional theory calculations. The N and B doping contents of 0.0, 3.1, 6.3, and 9.4% were considered. The results showed that the binding energy of water increases almost linearly as a function of doping content at all concentrations for N-doped graphene but below 6.3% for B-doped graphene. In the linear range, the binding energy increases by approximately 30 meV for each increment of the doping ratio. Analyses of the geometric and electronic structures explained the enhancement of the water–graphene interaction with the variation in doping percentage. The Royal Society of Chemistry 2021-06-01 /pmc/articles/PMC9033564/ /pubmed/35479230 http://dx.doi.org/10.1039/d1ra01506k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Pham, Thi Tan
Pham, Thanh Ngoc
Chihaia, Viorel
Vu, Quang Anh
Trinh, Thuat T.
Pham, Trung Thanh
Van Thang, Le
Son, Do Ngoc
How do the doping concentrations of N and B in graphene modify the water adsorption?
title How do the doping concentrations of N and B in graphene modify the water adsorption?
title_full How do the doping concentrations of N and B in graphene modify the water adsorption?
title_fullStr How do the doping concentrations of N and B in graphene modify the water adsorption?
title_full_unstemmed How do the doping concentrations of N and B in graphene modify the water adsorption?
title_short How do the doping concentrations of N and B in graphene modify the water adsorption?
title_sort how do the doping concentrations of n and b in graphene modify the water adsorption?
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033564/
https://www.ncbi.nlm.nih.gov/pubmed/35479230
http://dx.doi.org/10.1039/d1ra01506k
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