The Performance of Nanoporous Phosphorene as Membranes for Separating Three Typical C3F7CN Insulating Gas Decomposition Products

Abstract The performance of three designed pore size phosphorene membranes for the separation of three typical fluoronitrile (C3F7CN) decomposition products, COF2, CHF3, and CF4, were investigated by using density functional theory (DFT). From the calculations, 5.66 A width membrane (P12) presented 10 23 order selectivity of COF2/CF4 for P12 with a 0.22 eV energy barrier. Besides, the P12 membrane kept stable COF2 separation performance within the temperature range of 300-600K. We also found stretching P12 membrane can effectively decrease the energy barrier for CF4 passing the pores and enhance the permeability to industrial standard. When the P12 membrane was stretched 4%, the energy barrier reduced from 1.63 eV to 0.40 eV and the permeance reached to 10 - 9 mol m-2s-1Pa-1. Our work indicated the porous phosphorene could be used as a potential membrane material for C3F7CN decomposition gas separation.