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Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain
The exceptional properties of two-dimensional (2D) solids have motivated extensive research, which revealed the possibility of controlling many characteristics of these materials through strain. For instance, previous investigations demonstrated that compressive deformation could be used to direct t...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9794739/ https://www.ncbi.nlm.nih.gov/pubmed/36575211 http://dx.doi.org/10.1038/s41598-022-27069-y |
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author | de Oliveira, Raphael B. Borges, Daiane Damasceno Machado, Leonardo D. |
author_facet | de Oliveira, Raphael B. Borges, Daiane Damasceno Machado, Leonardo D. |
author_sort | de Oliveira, Raphael B. |
collection | PubMed |
description | The exceptional properties of two-dimensional (2D) solids have motivated extensive research, which revealed the possibility of controlling many characteristics of these materials through strain. For instance, previous investigations demonstrated that compressive deformation could be used to direct the chemisorption of atomic hydrogen and oxygen. Still, to our knowledge, there is no work detailing how strain affects the adsorption isotherms of 2D materials and the adsorption properties of materials such as the graphynes, which are monolayers composed of sp and sp[Formula: see text] carbon atoms. In the present work, we analyze how biaxial tensile deformation changes the adsorption properties of four 2D materials (graphene, [Formula: see text] -graphyne, [Formula: see text] -graphyne, and [Formula: see text] -graphyne). To achieve this, we perform Monte Carlo Grand Canonical calculations to obtain the adsorption isotherms of H[Formula: see text] , CO[Formula: see text] , and CH[Formula: see text] on the monolayers with and without strain. And, to apply the deformation, we carry out Molecular Dynamics simulations. We find a substantial reduction in the amount of gas adsorbed on the monolayers for nearly all gas–solid combinations. This is particularly true for graphene, where 14.5% strain reduces the quantity of H[Formula: see text] /CO[Formula: see text] /CH[Formula: see text] by 44.7/64.1/41.7% at P [Formula: see text] 1 atm. To understand the results, we calculate adsorption enthalpies and analyze the gas distribution above the monolayers. We also characterize the mechanical properties of the considered solids under biaxial deformation. Finally, a comparison of pore sizes with the kinetic diameters of various gases suggests applications for the graphynes, with and without strain, in gas separation. |
format | Online Article Text |
id | pubmed-9794739 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-97947392022-12-29 Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain de Oliveira, Raphael B. Borges, Daiane Damasceno Machado, Leonardo D. Sci Rep Article The exceptional properties of two-dimensional (2D) solids have motivated extensive research, which revealed the possibility of controlling many characteristics of these materials through strain. For instance, previous investigations demonstrated that compressive deformation could be used to direct the chemisorption of atomic hydrogen and oxygen. Still, to our knowledge, there is no work detailing how strain affects the adsorption isotherms of 2D materials and the adsorption properties of materials such as the graphynes, which are monolayers composed of sp and sp[Formula: see text] carbon atoms. In the present work, we analyze how biaxial tensile deformation changes the adsorption properties of four 2D materials (graphene, [Formula: see text] -graphyne, [Formula: see text] -graphyne, and [Formula: see text] -graphyne). To achieve this, we perform Monte Carlo Grand Canonical calculations to obtain the adsorption isotherms of H[Formula: see text] , CO[Formula: see text] , and CH[Formula: see text] on the monolayers with and without strain. And, to apply the deformation, we carry out Molecular Dynamics simulations. We find a substantial reduction in the amount of gas adsorbed on the monolayers for nearly all gas–solid combinations. This is particularly true for graphene, where 14.5% strain reduces the quantity of H[Formula: see text] /CO[Formula: see text] /CH[Formula: see text] by 44.7/64.1/41.7% at P [Formula: see text] 1 atm. To understand the results, we calculate adsorption enthalpies and analyze the gas distribution above the monolayers. We also characterize the mechanical properties of the considered solids under biaxial deformation. Finally, a comparison of pore sizes with the kinetic diameters of various gases suggests applications for the graphynes, with and without strain, in gas separation. Nature Publishing Group UK 2022-12-27 /pmc/articles/PMC9794739/ /pubmed/36575211 http://dx.doi.org/10.1038/s41598-022-27069-y Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article de Oliveira, Raphael B. Borges, Daiane Damasceno Machado, Leonardo D. Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title | Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title_full | Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title_fullStr | Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title_full_unstemmed | Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title_short | Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
title_sort | mechanical and gas adsorption properties of graphene and graphynes under biaxial strain |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9794739/ https://www.ncbi.nlm.nih.gov/pubmed/36575211 http://dx.doi.org/10.1038/s41598-022-27069-y |
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