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) 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.

Separation of CO2/CH4 gas mixtures using nanoporous graphdiyne and boron-graphdiyne membranes: influence of the pore size

“…Selectivities of this order have been obtained in works for other gas mixtures. 28,29 The permeance of a membrane for a gas 28 is defined by…”

Membrane Technologies for Decarbonization

“…It is also desirable to the content of another possible product in hydrogen, CO 2 , which becomes the main product with decreasing temperature. To purify hydrogen, as described above, polymer, carbon, and some other membranes can be used [176][177][178]. However, the deep purification of hydrogen required for its use in low-temperature fuel cells is achieved only with the use of membranes made of palladium alloys with copper, silver, and ruthenium [179,180].…”

CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study

“…In recent years, metal-organic frameworks (MOFs) have gained attention as solid CO 2 adsorbents thanks to their adjustable chemical and physical properties. Notably, research into metal-free carbon-based nanomaterials for gas adsorption is rapidly increasing [1][2][3][4][5][6][7][8][9][10] .…”