Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene.

This study aimed to investigate the H2S 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 H2S molecule in comparison with other systems. Moreover, the cohesive energy values showed that these (Ti, V, Fe, and Sc) doped surfaces are also energetically feasible.

Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method.

The suitability of P-doped g-C3N4 for sodium storage was assessed using density functional theory. The electronic structure of P-doped g-C3N4 was calculated and the results indicate that the presence of the P atom causes the band gap of g-C3N4 to narrow. Na adsorption on a P-g-C3N4 sheet was investigated. Projected density of states (PDOS) analysis revealed that pyridinic nitrogen atoms in g-C3N4 play the main role in Na adsorption. High binding energies were calculated for Na storage on g-C3N4, leading to a high voltage range (1-3 V) and a high Na diffusion barrier (2.3 eV). Doping the substrate with more P atoms resulted in lower voltages (below 2.2 V), easier Na diffusion (with a barrier of 1.2 eV), and therefore a material that was better suited than g-C3N4 for use in anodes.