The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation.

As a neurotoxic and corrosive gas pollutant, HS is unhealthy for all creatures and limits the development of the industry. By first-principles calculation, the adsorption behaviors of HS gas on the original graphdiyne (GDY), non-metallic atoms decorated GDY, and metal atoms decorated GDY were initially studied. The adsorption configuration, adsorption energy, and charge transfer between HS and GDY were calculated in detail. The electron density and the partial density of states (PDOS) were also examined. The results show that there is only weak physical adsorption between the original GDY, non-metallic atoms decorated GDY, and HS gas molecules, so GDY and non-metallic atoms decorated GDY cannot be directly used to adsorb HS gas. The adsorption of HS gas on GDY decorated with metal atoms (Cu, Ti, and V) was significantly enhanced, and the adsorption in this condition belongs to chemical adsorption. They can be used as HS gas adsorbing materials. In addition, the dissociation of HS on transition metal atoms decorated GDY was further investigated. The results show that HS in one of the five configurations dissociates on V-decorated GDY directly. Cu- and Ti-decorated GDY can be used as substrates for the dissociation of HS. The energy barriers in this process are 1.605 eV and 0.360 eV, respectively. It is hoped that the research results in this work can provide insights into the development of HS gas adsorbing and dissociating materials based on transition metal atoms decorated GDY.