A promising monolayer membrane for oxygen separation from harmful gases: nitrogen-substituted polyphenylene

We theoretically demonstrate that N-substitutional doping dramatically reduces the diffusion barrier for oxygen passing through the pores of polyphenylene, leading to a massive enhancement in O 2 selectivity over various harmful gases with excellent permeance at appropriate temperatures for O 2 across an N-doped polyphenylene in a unit cell. N doping enhances the O 2 adsorption on polyphenylene and dramatically reduces the diffusion barrier for O 2 across the pore.