H-2 purification by functionalized graphdiyne - role of nitrogen doping

A nitrogen modified graphdiyne is investigated concerning its performance for hydrogen purification from CH4 and CO by density functional theory with dispersion correction and transition state theory. After nitrogen doping, the porous N-graphdiyne nano-mesh shows a reduced H-2 diffusion barrier and increased CH4/CO diffusion barriers, hence leading to an enhanced hydrogen purification capability.