Two-dimensional porous polyphthalocyanine (PPc) as an efficient gas-separation membrane for ammonia synthesis

摘要

AbstractPorous monolayer materials have been proven potential for gas separation and purification, because of their natural pathways of controllable sizes and well-ordered distribution. In this work, a novel material, two-dimensional (2D) porous polyphthalocyanine (PPc) is investigated by density functional theory (DFT) simulations for separating NH3from H2and N2during ammonia synthesis process. Based on the calculated diffusion barriers through transition state search, we demonstrate that 2D PPc is able to offer high selectivity (107) of (H2, N2)/NH3at room temperature. Further molecular dynamics (MD) simulation also indicates that the 2D PPc can effectively separate NH3from H2and N2. Thus the 2D PPc is promising for the practical applications of synthetic ammonia process.Highlights?2D PPc can efficiently separate NH3from H2and N2after ammonia synth