Abstract
In order to separate a mixture of hydrogen (text {H}_{2}) and carbon dioxide (text {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}{-}}) bonds linkages and replacing with hydrogen atoms in graphdiyne structure. Our DFT calculations exhibit poor selectivity and good permeances for text {H}_{2}/text {CO}_{2} gases passing through this membrane. To improve the performance of the GDY-H membrane for text {H}_{2}/text {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}/text {CO}_{2} is increased from 5.65 to completely purified text {H}_{2} gas at 300 K. Furthermore, GDY-H membrane represents excellent permeance, about 10^8 gas permeation unit (GPU), for text {H}_{2} molecule at temperatures above 20 K. The text {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} purification and text {CO}_{2} capture processes in the industry.
Highlights
In order to separate a mixture of hydrogen (H 2 ) and carbon dioxide (C O2 ) 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
We present a new approach to improve the performance of GDY-H membrane for separating a mixture of H2 and CO2 gases
Developing new approaches for the gas separation process based on carbon allotrope membranes seems essential
Summary
In order to separate a mixture of hydrogen (H 2 ) and carbon dioxide (C O2 ) 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. We have inserted 1,3,5-triaminobenzene between two layers In this approach, the selectivity of H2/CO2 is increased from 5.65 to completely purified H2 gas at 300 K. Our proposed approach shows a good balance between the selectivity and permeance parameters for the gas separation which is an essential factor for H2 purification and CO2 capture processes in the industry. The common traditional gas separation methods are cryogenic distillation and pressure swing adsorption[13]. These methods have disadvantages such as complex performance and high energy consumption
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
