Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

Rezaee, Parham; Naeij, Hamid Reza

doi:10.1016/j.carbon.2019.10.064

Cited by 38 publications

(19 citation statements)

References 63 publications

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“…Moreover, a sharp and intense peak in the RDF is seen at about 3.73 Å , indicating the relatively strong interaction between the 1,3,5-TAB and the CO 2 molecules. In the gas separation membranes, the interaction energy between the gases and the membrane can be defined as 39 where E gas+sheet , E gas and E sheet are the total energy of the gas molecule adsorbed on the membrane, the energy of the isolated gas molecule and the energy of the membrane, respectively. In Fig.…”

Section: Resultsmentioning

confidence: 99%

“…We use the kinetic theory of the gases and the Maxwell-Boltzmann velocity distribution function to analyze the permeances of H 2 and CO 2 gas molecules passing through GDY-H membrane. We define the number of gases colliding with GDY-H sheet as 39 (3)…”

Section: Resultsmentioning

confidence: 99%

“…In the past decade, the design and construction of appropriate 2D membranes for gas separation have dedicated a lot of attention 34 – 36 . Recently, carbon allotropes have been used as the gas separation membranes 37 – 39 . These structures show many properties such as high mechanical and chemical stability and periodically distributed uniform pores which make them suitable candidates for the gas separation 22 , 40 .…”

Section: Introductionmentioning

confidence: 99%

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

Rezaee¹,

Naeij²

2020

Sci Rep

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Rezaee¹,

Naeij²

2020

Sci Rep

Self Cite

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“…Alternatively, newly emerged graphdiyne (GDY) allotropes that formed by the periodic combination of sp and sp 2 carbon atoms are proposed as alternative options for gas purification [ 16 ], because they process the well-distributed pores as well as the atomic membrane thickness [ 17 ]. Several studies have been reported to explore the gas permeation property through GDYs in recent years [ 18 , 19 , 20 ]. It is the comparable pores in GDYs that contribute to the outstanding gas separation properties, as Smith et al first reported that the excellent H 2 separation performance was ascribed to the small triangular pores in the GDYs [ 21 ].…”

Section: Introductionmentioning

confidence: 99%

“…It is the comparable pores in GDYs that contribute to the outstanding gas separation properties, as Smith et al first reported that the excellent H 2 separation performance was ascribed to the small triangular pores in the GDYs [ 21 ]. The later reports also showed that the various sized pores in diverse GDYs could be employed to distinguish the different sized molecules, such as He [ 18 ], O 2 [ 22 ], and CO 2 [ 23 , 24 ], concluding that the size sieving effect dominated the transport mechanism of GDYs for gas separation.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Selective Hydrogen Permeation through Graphdiyne Membrane: A Theoretical Study

2020

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Graphdiyne (GDY), with uniform pores and atomic thickness, is attracting widespread attention for application in H2 separation in recent years. However, the challenge lies in the rational design of GDYs for fast and selective H2 permeation. By MD and DFT calculations, several flexible GDYs were constructed to investigate the permeation properties of four pure gas (H2, N2, CO2, and CH4) and three equimolar binary mixtures (H2/N2, H2/CO2, and H2/CH4) in this study. When the pore size is smaller than 2.1 Å, the GDYs acted as an exceptional filter for H2 with an approximately infinite H2 selectivity. Beyond the size-sieving effect, in the separation process of binary mixtures, the blocking effect arising from the strong gas–membrane interaction was proven to greatly impede H2 permeation. After understanding the mechanism, the H2 permeance of the mixtures of H2/CO2 was further increased to 2.84 × 105 GPU by reducing the blocking effect with the addition of a tiny amount of surface charges, without sacrificing the selectivity. This theoretical study provides an additional atomic understanding of H2 permeation crossing GDYs, indicating that the GDY membrane could be a potential candidate for H2 purification.

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Tuning the Transport Properties of Gases in Porous Graphene Membranes with Controlled Pore Size and Thickness

2021

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Porous graphene membranes have emerged as promising alternatives for gas‐separation applications due to their atomic thickness enabling ultrahigh permeance, but they suffer from low gas selectivity. Whereas decreasing the pore size below 3 nm is expected to increase the gas selectivity due to molecular sieving, it is rather challenging to generate a large number of uniform small pores on the graphene surface. Here, a pore‐narrowing approach via gold deposition onto porous graphene surface is introduced to tune the pore size and thickness of the membrane to achieve a large number of small pores. Through the systematic approach, the ideal combination is determined as pore size below 3 nm, obtained at the thickness of 100 nm, to attain high selectivity and high permeance. The resulting membrane shows a H2/CO2 separation factor of 31.3 at H2 permeance of 2.23 × 105 GPU (1 GPU = 3.35 × 10−10 mol s−1 m−2 Pa−1), which is the highest value reported to date in the 105 GPU permeance range. This result is explained by comparing the predicted binding energies of gas molecules with the Au surface, −5.3 versus −21 kJ mol−1 for H2 and CO2, respectively, increased surface–gas interactions and molecular‐sieving effect with decreasing pore size.

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Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

Cited by 38 publications

References 63 publications

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

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

Enhanced Selective Hydrogen Permeation through Graphdiyne Membrane: A Theoretical Study

Tuning the Transport Properties of Gases in Porous Graphene Membranes with Controlled Pore Size and Thickness

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