Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane

Membrane technology has been used for hydrogen purification. In this work, two-dimensional g-C3N3 monolayer was proposed as an effective hydrogen separation membrane on basis of density functional theory computations. The structure of g-C3N3 monolayer was optimized first, and the computed phonon dispersion confirmed its stability and supported the experimental feasibility. The permeability of H-2 and impurity gases, including CO, N-2 and CH4, was investigated. Compared with H-2, it is more difficult for the impurity gases to penetrate through g-C3N3 monolayer. The high selectivity of H-2 VS. CO, N-2, and CH4 ensures a superior capability to conventional carbon and silica membranes. With high H-2 permeability and selectivity, g-(CN3)-N-3 monolayer is a potential H-2 purification membrane. Copyright (c) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.