A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane

Abstract In order to separate a mixture of hydrogen ( $$\text {H}_{2}$$ H 2 ) and carbon dioxide ( $$\text {CO}_{2}$$ CO 2 ) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics (MD) simulation...

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Autores principales:	Parham Rezaee, Hamid Reza Naeij
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9d5d551e94804bcdb2dfde7230aa8b80
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spelling	oai:doaj.org-article:9d5d551e94804bcdb2dfde7230aa8b802021-12-02T19:06:42ZA new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane10.1038/s41598-020-69933-92045-2322https://doaj.org/article/9d5d551e94804bcdb2dfde7230aa8b802020-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-69933-9https://doaj.org/toc/2045-2322Abstract In order to separate a mixture of hydrogen ( $$\text {H}_{2}$$ H 2 ) and carbon dioxide ( $$\text {CO}_{2}$$ CO 2 ) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. GDY-H is constructed by removing one-third diacetylenic ( $${{-}\text {C}{\equiv}\text {C}{-}\text {C}{\equiv}\text {C}{-}}$$ - C ≡ C - C ≡ C - ) bonds linkages and replacing with hydrogen atoms in graphdiyne structure. Our DFT calculations exhibit poor selectivity and good permeances for $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 gases passing through this membrane. To improve the performance of the GDY-H membrane for $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 separation, we have placed two layers of GDY-H adjacent to each other which the distance between them is 2 nm. Then, we have inserted 1,3,5-triaminobenzene between two layers. In this approach, the selectivity of $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 is increased from 5.65 to completely purified $$\text {H}_{2}$$ H 2 gas at 300 K. Furthermore, GDY-H membrane represents excellent permeance, about $$10^8$$ 10 8 gas permeation unit (GPU), for $$\text {H}_{2}$$ H 2 molecule at temperatures above 20 K. The $$\text {H}_{2}$$ H 2 permeance is much higher than the value of the usual industrial limits. Moreover, our proposed approach shows a good balance between the selectivity and permeance parameters for the gas separation which is an essential factor for $$\text {H}_{2}$$ H 2 purification and $$\text {CO}_{2}$$ CO 2 capture processes in the industry.Parham RezaeeHamid Reza NaeijNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Parham Rezaee Hamid Reza Naeij A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
description	Abstract In order to separate a mixture of hydrogen ( $$\text {H}_{2}$$ H 2 ) and carbon dioxide ( $$\text {CO}_{2}$$ CO 2 ) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. GDY-H is constructed by removing one-third diacetylenic ( $${{-}\text {C}{\equiv}\text {C}{-}\text {C}{\equiv}\text {C}{-}}$$ - C ≡ C - C ≡ C - ) bonds linkages and replacing with hydrogen atoms in graphdiyne structure. Our DFT calculations exhibit poor selectivity and good permeances for $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 gases passing through this membrane. To improve the performance of the GDY-H membrane for $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 separation, we have placed two layers of GDY-H adjacent to each other which the distance between them is 2 nm. Then, we have inserted 1,3,5-triaminobenzene between two layers. In this approach, the selectivity of $$\text {H}_{2}$$ H 2 / $$\text {CO}_{2}$$ CO 2 is increased from 5.65 to completely purified $$\text {H}_{2}$$ H 2 gas at 300 K. Furthermore, GDY-H membrane represents excellent permeance, about $$10^8$$ 10 8 gas permeation unit (GPU), for $$\text {H}_{2}$$ H 2 molecule at temperatures above 20 K. The $$\text {H}_{2}$$ H 2 permeance is much higher than the value of the usual industrial limits. Moreover, our proposed approach shows a good balance between the selectivity and permeance parameters for the gas separation which is an essential factor for $$\text {H}_{2}$$ H 2 purification and $$\text {CO}_{2}$$ CO 2 capture processes in the industry.
format	article
author	Parham Rezaee Hamid Reza Naeij
author_facet	Parham Rezaee Hamid Reza Naeij
author_sort	Parham Rezaee
title	A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
title_short	A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
title_full	A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
title_fullStr	A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
title_full_unstemmed	A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
title_sort	new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/9d5d551e94804bcdb2dfde7230aa8b80
work_keys_str_mv	AT parhamrezaee anewapproachtoseparatehydrogenfromcarbondioxideusinggraphdiynelikemembrane AT hamidrezanaeij anewapproachtoseparatehydrogenfromcarbondioxideusinggraphdiynelikemembrane AT parhamrezaee newapproachtoseparatehydrogenfromcarbondioxideusinggraphdiynelikemembrane AT hamidrezanaeij newapproachtoseparatehydrogenfromcarbondioxideusinggraphdiynelikemembrane
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A new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane

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