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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 381Nitrogen-Modified Graphdiyne as a Promising...

Nitrogen-Modified Graphdiyne as a Promising Membrane for Helium Separation: First-Principles and Molecular Dynamics Simulations

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Abstract:

The He separation performance of the N-modified graphdiyne monolayer (N-GDY) was studied by using both the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations. The high cohesive energy of 7.24 eV/atom confirmed the strong stability of N-GDY for a gas separation membrane. Based on the calculations, the N-GDY membrane was found to exhibit extremely high He permeance (4.8 ×10^-3 mol/m²·s·Pa at 100 K) and selectivities of He/H₂O, He/Ar, He/N₂, He/CO, He/CO₂, and He/CH₄ (10²~10¹² at 300 K). Therefore, N-GDY should be a good candidate for He separation from natural gas.

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Periodical:

Defect and Diffusion Forum (Volume 381)

Pages:

20-25

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.381.20

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Online since:

November 2017

Authors:

Jing Xu, Jing Li, Hai Jun Liu, Lian Ming Zhao*

Keywords:

First-Principles, Graphdiyne, He Separation, Molecular Dynamics Simulation

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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* - Corresponding Author

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