Atomic-scale investigations of enhanced hydrogen separation performance from doping boron and nitrogen in graphdiyne membrane

Separation of hydrogen from gases mixtures is of great interest as hydrogen energy is among the most promising renewable energies. Graphdiyne shows huge potential as membrane for gas separation due to its uniform pore and atomic-scale thickness. In this work, hydrogen separation performance of graphdiyne, B-doped graphdiyne and BN-doped graphdiyne membranes are evaluated through first principles and molecular dynamics calculations. It is revealed that the selectivity of BN-doped graphdiyne to H-2 is much greater than those of graphdiyne and B-doped graphdiyne in this study and that of Ndoped graphdiyne reported in previous work. The permeance of H-2 for the BN-doped graphdiyne membrane exceeds the industrial production limit at various temperatures. A high separation efficiency of H-2 can be achieved by reducing temperature below 275, 225 and 390 K for graphdiyne, B-doped graphdiyne and BN-doped graphdiyne membranes, respectively. Therefore, BN-doped graphdiyne is a prospective membrane for highly selective hydrogen separation at room temperature, and it is also demonstrated by molecular dynamics simulations of permeation process. This study provides an effective approach to evaluate selectivity and permeance of graphdiyne-based membranes for gases separation. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.