  Hydrogen is one of the prime candidates for clean energy source with high
energy density. However, current industrial methods of hydrogen production are
difficult to provide hydrogen with high purity, thus hard to meet the
requirements in many application scenarios. Consequently, the development of
large-scale and low-cost hydrogen separation technology is urgently needed. In
this work, the gas separation properties of a newly synthesized two-dimensional
nanoporous graphene (NPG) membrane material with patterned dumbbell-shape
nanopores are investigated. The permeation energy barriers of different gases
through this membrane are calculated using the density functional theory (DFT)
calculations. Molecular dynamics (MD) simulations are also employed to study
the permeation behavior of H2 in binary mixtures with O2, CO2, CO, and CH4.
Both the DFT and MD calculation results show that this newly synthesized NPG
membrane material can provide a high permeability as well as an ultrahigh
selectivity simultaneously, making it a prospective H2 separation membrane with
superior performance.
