Abstract
The adsorption and permeance of O2, NO and CO gases on graphdiyne (GDY) and boron-doped graphdiyne (B-doped GDY) surfaces are modeled and studied. Dispersion-corrected density functional theory (DFT) calculation combined with the Climbing Image Nudged Elastic Band (CI-NEB) method was used to elucidate the gas/membrane adsorption energy, equilibrium distance and energy barrier of the studied gases passing through the membranes. It is revealed that the selectivity of B-doped GDY to NO is much greater than that of GDY. Based on selectivity and permeability values, high separation efficiency of NO can be achieved by lowering B-doped GDY temperature below 100 K. In addition, using the corresponding principle, a general expression for the dimensionless permeance of gases in terms of reduced temperature is introduced, which helps us to find an industrially acceptable value of permeance for each gas at a given pressure.
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