Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation

Ghiasi, Mina; Zeinali, Parisa; Gholami, Samira; Zahedi, Mansour

doi:10.1007/s00894-021-04812-2

Cited by 8 publications

(4 citation statements)

References 55 publications

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“…Moreover, the topic of separating CO 2 from gases is being intensively developed even with computational modeling. For example, Ghiasi et al report that the calculated permeation barrier, selectivity, and thermodynamic functions for CH 4 , H 2 S, N 2 , and CO 2 passing through finite porosity graphene doped with nitrogen atoms indicate a highly efficient and selective material for carbon dioxide separation [55]. In turn, Shaikh et al describe the reaction mechanism of CO 2 absorption by the amino-acid ionic liquid [56].…”

Section: Co 2 Processing-examplesmentioning

confidence: 99%

CO2—A Crisis or Novel Functionalization Opportunity?

2022

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The growing emission of carbon dioxide (CO2), combined with its ecotoxicity, is the reason for the intensification of research on the new technology of CO2 management. Currently, it is believed that it is not possible to eliminate whole CO2 emissions. However, a sustainable balance sheet is possible. The solution is technologies that use carbon dioxide as a raw material. Many of these methods are based on CO2 methanation, for example, projects such as Power-to-Gas, production of fuels, or polymers. This article presents the concept of using CO2 as a raw material, the catalytic conversion of carbon dioxide to methane, and consideration on CO2 methanation catalysts and their design.

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Section: Co 2 Processing-examplesmentioning

confidence: 99%

CO2—A Crisis or Novel Functionalization Opportunity?

2022

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“…Molecular diameter is hypothetical, and there is no single definition of this term in the literature. − The experimentally derived kinetic diameter ( D k ) is one of the most widely used molecular diameters to estimate the effective size of a penetrating molecule for porous materials. − It is defined by the molecular distance at the minimum of the Lennard-Jones potential for nonpolar molecules and the Stockmayer potential for polar molecules . For small gas molecules, D k is expected to give a faithful scaling of diffusion coefficients with penetrant size .…”

Section: Introductionmentioning

confidence: 99%

How Does Molecular Diameter Correlate with the Penetration Barrier of Small Gas Molecules on Porous Carbon-Based Monolayer Membranes?

et al. 2023

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Molecular diameter is an essential molecule-size descriptor that is widely used to understand, e.g., the gas separation preference of a permeable membrane. In this contribution, we have proposed two new molecular diameters calculated respectively by the circumscribed-cylinder method (D n ′) and the group-separated method (D n), and compared them with the already known kinetic diameter (D k), averaged diameters (D pa), and maximum diameters (D pm and D mm) in correlating with the penetration barriers of small gas molecules on a total of 14 porous carbon-based monolayer membranes (PCMMs). D 1 ′ and D 2 ′ give the best barrier–diameter correlations with average Pearson’s correlation coefficients of 0.91 and 0.90, which are markedly larger than those (0.77, 0.76, 0.60, 0.48, 0.33, and 0.32) for D 1, D 2, D k, D pa, D pm, and D mm. Our results manifest that the choice of vdW radii set does not drastically change the barrier–diameter correlation. Our newly defined D 1 ′, D 2 ′, D 1, and D 2, especially D 1 ′ and D 2 ′, show universal applicability in predicting the relative permeability of small gas molecules on different PCMMs. The circumscribed-cylinder method proposed here is a facile approach that considers the molecule’s directionality and can be applicable to larger molecules. The excellent linear correlation between D n ′ and gas penetration barrier implies that the computationally less demanding molecular diameter D n ′ can be an alternative to the penetration barrier in diagnosing the gas separation preference of the PCMMs.

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“…So far, various porous graphene (PG), graphyne derivatives (α/β-graphyne), and graphitic CN with the increasing number of N atoms. 33 Zhang et al evaluated the separation performance of C 5 −C 7 isomers passing through H-passivated porous graphene membranes. 39 The results illustrated that linear and mono-branched alkanes could be separated from di-branched counterparts.…”

Section: ■ Introductionmentioning

confidence: 99%

“…After free-standing graphene nanosheets were successfully prepared experimentally, their ultrathin thickness and strong mechanical strength have aroused the interest of many researchers. − To achieve the penetration of atoms and molecules, porous graphene membranes with artificial pores have been prepared experimentally by means of UV-induced oxidation etching or electron beam punching. So far, various porous graphene (PG), graphyne derivatives (α/β-graphyne), and graphitic CN membranes have been studied theoretically for separating H 2 /N 2 , , H 2 /CH 4 , − and alkanes, especially for alkane mixtures composed of linear, mono-branched, and di-branched isomers. − For example, Ghiasi et al’s work on four kinds of N-doped porous graphene samples proved that the permeance barriers of CH 4 , H 2 S, N 2 , and CO 2 gas molecules decreased with the increasing number of N atoms . Zhang et al evaluated the separation performance of C 5 –C 7 isomers passing through H-passivated porous graphene membranes .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Wang,

He,

Tang

et al. 2023

ACS Appl. Nano Mater.

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Separation and purification of C 4 hydrocarbons are critical processes in the petrochemical industry. The purification performance of a 2D CuPP-Grid molecular sieve membrane is systematically explored by first-principles calculations. A "double-bond effect" will reduce the penetration diameter of molecules, the transferred electrons, and the charge density overlaps between molecules and the molecular sieve, thus making a C 4 H 6 molecule with two carbon−carbon double bonds pass through a pore without a diffusion barrier. An i-C 4 H 10 molecule without a double bond has the highest diffusion barrier of 0.52 eV. Interestingly, the passing i-C 4 H 10 molecule will cause the reversal of the magnetic property of the CuPP-Grid membrane, which can be applied for detection. Remarkably, under 150−400 K, the C 4 H 6 /n-C 4 H 8 , C 4 H 6 /i-C 4 H 8 , and C 4 H 6 /i-C 4 H 10 selectivities of the CuPP-Grid membrane are in the relatively high range of 10 2 −10 26 with superior permeance. Our research theoretically verifies the feasibility of designing a kind of 2D nanomolecular sieve material for the efficient purification of 1,3-butadiene in the petrochemical industry.

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Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation

Cited by 8 publications

References 55 publications

CO2—A Crisis or Novel Functionalization Opportunity?

CO2—A Crisis or Novel Functionalization Opportunity?

How Does Molecular Diameter Correlate with the Penetration Barrier of Small Gas Molecules on Porous Carbon-Based Monolayer Membranes?

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

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Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation

Cited by 8 publications

References 55 publications

CO2—A Crisis or Novel Functionalization Opportunity?

CO2—A Crisis or Novel Functionalization Opportunity?

How Does Molecular Diameter Correlate with the Penetration Barrier of Small Gas Molecules on Porous Carbon-Based Monolayer Membranes?

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C4 Hydrocarbon Purification by a Double-Bond Effect

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Product

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First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect