Excellent membranes for hydrogen purification: Dumbbell-shaped porous γ-graphynes

Sang, Pengpeng; Zhao, Lianming; Xu, Jing; Shi, Zemin; Guo, Sheng; Yu, Yanchen; Zhu, Houyu; Zhang, Yan; Guo, Wenyue

doi:10.1016/j.ijhydene.2016.11.158

Cited by 39 publications

(30 citation statements)

References 45 publications

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“…At least electron overlap between He molecule and the membrane causes the energy barrier for He among other gas molecules to be the lowest. In addition, more electron overlap between CH 4 molecule and graphenylene-1 membrane makes the high- 59 6 × 10 2 9 × 10 2 6 × 10 15 1 × 10 30 2 × 10 22 4 × 10 20 -Graphdiyne 38 27 -----1 × 10 24 g-C 3 N 4 12 1 × 10 10 1 × 10 7 -1 × 10 51 1 × 10 34 1 × 10 30 1 × 10 65 C 2 N 7 8 3 × 10 3 -8 × 10 18 4 × 10 18 3 × 10 12 -7 × 10 31 1 × 10 14 1 × 10 13 1 × 10 12 1 × 10 34 γ-GYN 44 2 × 10 13 2 × 10 21 1 × 10 18 2 × 10 46 Porous graphene 61 ---1 × 10 22 g-C 2 O 62 3 × 10 3 2 × 10 6 2 × 10 5 4 × 10 23 Graphdiyne 41 -1 × 10 3 1 × 10 3 1 × 10 10 est energy barrier for CH 4 molecule.…”

Section: Resultsmentioning

confidence: 99%

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

Rezaee¹,

Naeij²

2020

Carbon

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In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene-1 membrane for hydrogen (H 2 ) purification and helium (He) separation. The stability of this membrane is confirmed by calculating its cohesive energy. Our results show that a surmountable energy barrier for H 2 (0.384 eV) and He (0.178 eV) molecules passing through graphenylene-1 membrane. At room temperature, the selectivity of H 2 /CO 2 , H 2 /N 2 , H 2 /CO and H 2 /CH 4 are obtained as 3 × 10 27 , 2 × 10 18 , 1 × 10 17 and 6 × 10 46 , respectively. Furthermore, we demonstrate that graphenylene-1 membrane exhibits the permeance of H 2 and He molecules are much higher than the value of them in the current industrial applications specially at temperatures above 300 K and 150 K, respectively. We further performed MD simulations to confirm the results of DFT calculations. All these results show that graphenylene-1 monolayer membrane is an excellent candidate for H 2 purification and He separation. arXiv:1909.02112v2 [cond-mat.mtrl-sci]

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Section: Resultsmentioning

confidence: 99%

“…where r is the diffusion rate, A is the diffusion prefactor which is assumed to be identical for all gases (A=1 × 10 11 s −1 ), 44 E is the diffusion energy barrier, R is the molar gas constant and T is the temperature. We plotted the calculated selectivities for He and H 2 molecules over other gases at different temperatures in FIG.…”

Section: Resultsmentioning

confidence: 99%

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

Rezaee¹,

Naeij²

2020

Carbon

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“…In Figure 4 b, the temperature-dependent H 2 selectivity has an inverse correlation with the temperature according to the Arrhenius Equation (4), whereas P i is the permeation rate, A is the permeation prefactor that can be assumed as 10 11 s −1 [ 38 ], and T is the temperature. For H 2 /CO 2 and H 2 /N 2 , the ideal selectivities of H 2 can be up to 10 17 at 300 K, which is the same order with the modified GDYs [ 25 ]. It remains very high (>10 8 ) even at 600 K, further suggesting the extraordinary H 2 separation performance through GDY_2.1 Å.…”

Section: Resultsmentioning

confidence: 99%

“…Although the pore size is an important factor for gas separation membranes, other factors, particularly the surface properties, should not be neglected. Sang et al [ 25 ] and Smith et al [ 26 ] found that the functionalized surface of GDYs shown a better separation performance than that of the pristine one. Moreover, the adsorption phenomenon in GDYs also affected the permeation of gases, such as H 2 S [ 27 ] and CO 2 [ 24 , 28 ].…”

Section: Introductionmentioning

confidence: 99%

“…However, the main challenge is how such a mechanism determines the gas permeation properties, especially for selective H 2 permeation through GDYs, and how it contributes to further improvement of the H 2 permeance and selectivity of GDYs. In addition, most previous works focused on the first-principles calculations density functional theory (DFT) to study the selectivity of H 2 over CO 2 , CO, N 2 , and CH 4 [ 25 , 26 , 29 ]. A few studies calculated the H 2 permeance by performing molecular dynamic (MD) simulations, which however were based on a rigid framework of GDYs [ 20 , 23 , 30 ] and might be too idealized for actual GDYs for gas separation.…”

Section: Introductionmentioning

confidence: 99%

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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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Graphynes for Water Desalination and Gas Separation

et al. 2019

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Selective transport of mass through membranes, the so-called separation, is fundamental to many industrial applications, e.g., water desalination and gas separation. Graphynes, graphene analogs yet This article is protected by copyright. All rights reserved. 2 containing intrinsic uniformly distributed pores, are excellent candidates for highly permeable and selective membranes owing to their extreme thinness and high porosity. Graphynes exhibit computationally determined separation performance far beyond experimentally measured values of commercial state-of-the-art polyamide membranes; they also offer advantages over other atomically thin membranes like porous graphene in terms of controllability in pore geometry. Here, recent progress in proof-of-concept computational research into various graphynes for water desalination and gas separation is discussed, and their theoretically predicted outstanding permeability and selectivity is highlighted. Challenges associated with the future development of graphyne-based membranes are further analyzed, concentrating on controlled synthesis of graphyne, maintenance of high structural stability to withstand loading pressures, as well as the demand for accurate computational characterization of separation performance. Finally, possible directions are discussed to align future efforts in order to push graphynes and other two-dimensional material membranes toward practical separation applications.

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Excellent membranes for hydrogen purification: Dumbbell-shaped porous γ-graphynes

Cited by 39 publications

References 45 publications

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

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

Enhanced Selective Hydrogen Permeation through Graphdiyne Membrane: A Theoretical Study

Graphynes for Water Desalination and Gas Separation

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