Graphene-like Poly(triazine imide) as N2-Selective Ultrathin Membrane for Postcombustion CO2 Capture

To reduce the emission of greenhouse gases, the separation of CO, from flue gases emitted by power plants with combustion of carbon-based fossil fuels is of great importance. Compared with CO2-selective membranes, N-2-selective membranes are more promising for such systems with low concentrations of CO,. Using density functional theory (DFT) calculations and molecular dynamic (MD) simulations, we demonstrated in this work that the poly(triazine imide) (PTI) membrane can be efficiently employed to separate N-2 from CO2 with a selectivity of 273 and a N-2 permeance of 10(6) GPU, superior to those of most conventional membranes. Furthermore, it was revealed that the presence of H2O has, a negligible influence on gas separation performance of the PTI membrane. This experimentally available N-2-selective ultrathin membrane may be expected to find practical applications in postcombustion CO2 capture.