Enhanced Selective Hydrogen Permeation through Graphdiyne Membrane: A Theoretical Study.

ABSTRACT: 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 sep

SUBMITTER: Liu Q 

PROVIDER: S-EPMC7650590 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature