Modeling of Light Gases Purification and Carbon Dioxide Capture by 1B-3N and 1N-3B Defects

Abstract

In this study, we demonstrate that defected h-BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics simulations (MD). At 300 K, DFT calculations show that the selectivity of H 2 /CO 2 , H 2 /N 2 ,