The interaction between atomic-scale pores and particles
- 1 November 2021
- journal article
- research article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 34 (3), 035001
- https://doi.org/10.1088/1361-648x/ac2bc6
Abstract
Using first-principles calculations for angstrom-sized pores (3–10 Å), we investigate pore-particle interaction. The translocation energy barrier (TEB) plays important role for the angstrom-scale pores created in 2D-materials such as graphene which is calculated for the translocation of rare gases (He, Ne, Ar, Xe), diatomic molecules (H2 and N2), CO2, and CH4. The critical incident angle (the premeance beyond that is zero) was found to be 40°, which is different from classical model’s prediction of 19–37°. The calculated TEB (Δ) and the surface diffusion energy barrier (Δ′) for the particles with small kinetic diameter (He, Ne and H2), show that the direct flow is the dominant permeation mechanism (Δ ≈ 0 and Δ′ > 30 meV). For the other particles with larger kinetic diameters (Ar, Kr, N2, CH4 and CO2), we found that both surface diffusion and direct flow mechanisms are possible, i.e. Δ and Δ′ ≠ 0. This work provides important insights into the gas permeation theory and into the design and development of gas separation and filtration devices.Keywords
This publication has 35 references indexed in Scilit:
- Mechanisms of Molecular Permeation through Nanoporous Graphene MembranesLangmuir, 2014
- Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solidsPhysical Review B, 2013
- Selective molecular sieving through porous grapheneNature Nanotechnology, 2012
- Diffusive motion ofon a graphene sheetPhysical Review E, 2010
- Helium Separation Using Porous Graphene MembranesThe Journal of Physical Chemistry Letters, 2010
- Porous Graphene as the Ultimate Membrane for Gas SeparationNano Letters, 2009
- The electronic properties of grapheneReviews of Modern Physics, 2009
- From molecules to solids with the DMol3 approachThe Journal of Chemical Physics, 2000
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- An all-electron numerical method for solving the local density functional for polyatomic moleculesThe Journal of Chemical Physics, 1990