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

Wang, Yong, Yang, Qingyuan, Zhong, Chongli, Li, Jinping
The Journal of Physical Chemistry C 2016 v.120 no.50 pp. 28782-28788
carbon dioxide, combustion, flue gas, fossil fuels, greenhouse gas emissions, nitrogen, physical chemistry, power plants, triazines
To reduce the emission of greenhouse gases, the separation of CO₂ from flue gases emitted by power plants with combustion of carbon-based fossil fuels is of great importance. Compared with CO₂-selective membranes, N₂-selective membranes are more promising for such systems with low concentrations of CO₂. 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 N₂ from CO₂ with a selectivity of 273 and a N₂ permeance of 10⁶ 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 N₂-selective ultrathin membrane may be expected to find practical applications in postcombustion CO₂ capture.