LAUSR

Abstract Porous 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 NH3 from H2 and N2 during 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)/NH3 at room temperature. Further molecular dynamics (MD) simulation also indicates that the 2D PPc can effectively separate NH3 from H2 and N2. Thus the 2D PPc is promising for the practical applications of synthetic ammonia process.