Strain-controlled graphdiyne membrane for CO<sub>2</sub>/CH<sub>4</sub> separation: Firstprinciple and molecular dynamic simulation

Xin Zheng; Shuai Ban; Bei Liu; Guangjin Chen

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Strain-controlled graphdiyne membrane for CO₂/CH₄ separation: Firstprinciple and molecular dynamic simulation

Chemical Engineering Thermodynamics | Updated：2026-01-06

- Strain-controlled graphdiyne membrane for CO₂/CH₄ separation: Firstprinciple and molecular dynamic simulation
- Chinese Journal of Chemical Engineering Vol. 28, Issue 7, Pages: 1898-1903(2020)
- Affiliations：
  
  1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum,Beijing,China,102249
  2. College of New Energy and Materials, China University of Petroleum,Beijing,China,102249
- Author bio：
- Funds：
- DOI：
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- Published：2020
- Accepted：
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摘要

Abstract

Tensile strain of porous membrane materials can broaden their capacity in gas separation. In this work

using van der Waals corrected density functional theory (DFT) and molecular dynamics (MD) simulations

the performance and mechanism of CO

/CH

separation through strain-oriented graphdiyne (GDY) monolayer were studied by applying lateral strain. It is demonstrated that the CO

permeance peaks at 1.29×10

gas permeation units (GPU) accompanied with CO

/CH

selectivity of 5.27×10

under ultimate strain

both of which are far beyond the Robeson's limit. Furthermore

the GDY membrane exhibited a decreasing gas diffusion energy barrier and increasing permeance with the increase of applied tensile strain. CO

molecule tends to reoriented itself vertically to permeate the membrane. Finally

the CO

permeability decreases with the increase of the temperature from 300 K to 500 K due to conserving of rotational freedom

suggesting an abnormal permeance of CO

in relation to temperature. Our theoretical results suggest that the stretchable GDY monolayer ho

lds great promise to be an excellent candidate for CO

/CH

separation

owing to its extremely high selectivity and permeability of CO

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Strain-controlled graphdiyne membrane for CO2/CH4 separation: Firstprinciple and molecular dynamic simulation

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Strain-controlled graphdiyne membrane for CO₂/CH₄ separation: Firstprinciple and molecular dynamic simulation