Computational study of HS adsorption on the pristine and transitional metal-doped phosphorene.

This study aimed to investigate the HS molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of projected density of states (PDOS) analysis revealed that Ti-, V-, Fe-, and Sc-doped phosphorene have more capability to adsorb HS molecule in comparison with other systems.

Exploring the effect of phosphorus doping on the utility of g-CN as an electrode material in Na-ion batteries using DFT method.

The suitability of P-doped g-CN for sodium storage was assessed using density functional theory. The electronic structure of P-doped g-CN was calculated and the results indicate that the presence of the P atom causes the band gap of g-CN to narrow. Na adsorption on a P-g-CN sheet was investigated.