computational study of the synergistic effect of n, s atoms co-doping into monolayer graphdiyne nanosheet on hydrogen adsorption and storage

In this work, the ability of adsorption and storage of the hydrogen by co-doped graphdiyne nanosheet with nitrogen and sulfur atoms under different positive and negative charges injection was investigated. for this aim, the first- principles calculations using the dft-d3 method were used to evaluate the adsorption capacity by this structure.