Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures

Abstract Two-dimensional nanosheets, such as the general family of graphenes have attracted considerable attention over the past decade, due to their excellent thermal, mechanical, and electrical properties. We report on the result of a study of separation of gaseous mixtures by a model graphyne-3 m...

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Autores principales:	Khatereh Azizi, S. Mehdi Vaez Allaei, Arman Fathizadeh, Ali Sadeghi, Muhammad Sahimi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b402785b0f234bc68bb24a975341a789
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spelling	oai:doaj.org-article:b402785b0f234bc68bb24a975341a7892021-12-02T15:07:47ZGraphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures10.1038/s41598-021-95304-z2045-2322https://doaj.org/article/b402785b0f234bc68bb24a975341a7892021-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-95304-zhttps://doaj.org/toc/2045-2322Abstract Two-dimensional nanosheets, such as the general family of graphenes have attracted considerable attention over the past decade, due to their excellent thermal, mechanical, and electrical properties. We report on the result of a study of separation of gaseous mixtures by a model graphyne-3 membrane, using extensive molecular dynamics simulations and density functional theory. Four binary and one ternary mixtures of H $$_2$$ 2 , CO $$_2$$ 2 , CH $$_4$$ 4 and C $$_2$$ 2 H $$_6$$ 6 were studied. The results indicate the excellence of graphyne-3 for separation of small gas molecules from the mixtures. In particular, the H $$_2$$ 2 permeance through the membrane is on the order of $$10^7$$ 10 7 gas permeation unit, by far much larger than those in other membranes, and in particular in graphene. To gain deeper insights into the phenomenon, we also computed the density profiles and the residence times of the gases near the graphyne-3 surface, as well as their interaction energies with the membrane. The results indicate clearly the tendency of H $$_2$$ 2 to pass through the membrane at high rates, leaving behind C $$_2$$ 2 H $$_6$$ 6 and larger molecules on the surface. In addition, the possibility of chemisorption is clearly ruled out. These results, together with the very good mechanical properties of graphyne-3, confirm that it is an excellent candidate for separating small gas molecules from gaseous mixtures, hence opening the way for its industrial use.Khatereh AziziS. Mehdi Vaez AllaeiArman FathizadehAli SadeghiMuhammad SahimiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Khatereh Azizi S. Mehdi Vaez Allaei Arman Fathizadeh Ali Sadeghi Muhammad Sahimi Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
description	Abstract Two-dimensional nanosheets, such as the general family of graphenes have attracted considerable attention over the past decade, due to their excellent thermal, mechanical, and electrical properties. We report on the result of a study of separation of gaseous mixtures by a model graphyne-3 membrane, using extensive molecular dynamics simulations and density functional theory. Four binary and one ternary mixtures of H $$_2$$ 2 , CO $$_2$$ 2 , CH $$_4$$ 4 and C $$_2$$ 2 H $$_6$$ 6 were studied. The results indicate the excellence of graphyne-3 for separation of small gas molecules from the mixtures. In particular, the H $$_2$$ 2 permeance through the membrane is on the order of $$10^7$$ 10 7 gas permeation unit, by far much larger than those in other membranes, and in particular in graphene. To gain deeper insights into the phenomenon, we also computed the density profiles and the residence times of the gases near the graphyne-3 surface, as well as their interaction energies with the membrane. The results indicate clearly the tendency of H $$_2$$ 2 to pass through the membrane at high rates, leaving behind C $$_2$$ 2 H $$_6$$ 6 and larger molecules on the surface. In addition, the possibility of chemisorption is clearly ruled out. These results, together with the very good mechanical properties of graphyne-3, confirm that it is an excellent candidate for separating small gas molecules from gaseous mixtures, hence opening the way for its industrial use.
format	article
author	Khatereh Azizi S. Mehdi Vaez Allaei Arman Fathizadeh Ali Sadeghi Muhammad Sahimi
author_facet	Khatereh Azizi S. Mehdi Vaez Allaei Arman Fathizadeh Ali Sadeghi Muhammad Sahimi
author_sort	Khatereh Azizi
title	Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
title_short	Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
title_full	Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
title_fullStr	Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
title_full_unstemmed	Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
title_sort	graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b402785b0f234bc68bb24a975341a789
work_keys_str_mv	AT khaterehazizi graphyne3ahighlyefficientcandidateforseparationofsmallgasmoleculesfromgaseousmixtures AT smehdivaezallaei graphyne3ahighlyefficientcandidateforseparationofsmallgasmoleculesfromgaseousmixtures AT armanfathizadeh graphyne3ahighlyefficientcandidateforseparationofsmallgasmoleculesfromgaseousmixtures AT alisadeghi graphyne3ahighlyefficientcandidateforseparationofsmallgasmoleculesfromgaseousmixtures AT muhammadsahimi graphyne3ahighlyefficientcandidateforseparationofsmallgasmoleculesfromgaseousmixtures
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Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures

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