Hydrogen sulfide interaction with pristine, defected and M-decorated black phosphorous (M= B, Co, V, Ti, Ni & Cu): A DFT study

Abstract

Two-dimensional materials due to their unusual properties originating from quantum size effect have attracted much research attentions. These properties have led to many promising applications in nano-electronics, catalysis, gas separation and energy storage. In this study, the details of H2S adsorption on the pristine, decorated and defected single layer black phosphorous (SBP) were investigated using density function theory (DFT). Electronic structure calculations were performed using B97D exchange together with 6-31 + G* basis set. The results showed that structural modification could significantly change the total electron density of the systems. Structural modifications on SBP decrease the amount of Eg in all studied systems compared to pristine one. We found that the adsorption of H2S molecule on SBP nano-structures highly depends on the type of decorated metals and the orientation of the H2S molecule. The highest adsorption energies were obtained for Co -, V- and Ti-decorated SBP systems with the values of −25.63, −23.33 and −21.95 kcal/mol, respectively. It was found that adsorption energies for systems wherein H2S adsorbed on SBP from the H side are not significant. The results suggested that decorating SBP with Co, V, and Ni changes the gap width of the system. The details of DOS changes before and after H2S adsorption for all systems were discussed. Finally it was suggested that while decorated SBP systems with transition metals (TMs) could be used in H2S storage applications, pristine, defected and B-SBP may be utilized in designing new gas sensor materials.