LAUSR

Abstract In this research, we have performed fundamental density functional theory (DFT) computations to explore the structures and electronic properties of WSe2 monolayers decorated with Pt-Au nanoclusters and their adsorption behaviors towards gas molecules. Using DFT calculations, adsorptions of CO, NO, CO2, NH3 and NO2 gas molecules on these Pt-decorated and Au-decorated WSe2 monolayers were systematically surveyed. Various structural and electronic parameters such as adsorption distances, adsorption energies, band structures, and projected density of states were analyzed. The results revealed that the adsorption of the gas molecule on Pt-decorated and Au-decorated WSe2 was more energetically favorable than the adsorption on the intrinsic WSe2, indicating the enhanced sensing capability of Pt-decorated and Au-decorated WSe2. Strong interaction between transition metal embedded WSe2 sheet and gas molecule suggested the stability of the complex system at ambient conditions. Therefore, embedding Pt and Au atoms into WSe2 sheet facilitated the adsorption strength as compared to pristine WSe2 sheet. Thus, it can be concluded that two-dimensional materials based on Pt-decorated and Au-decorated WSe2 could essentially trap and remove hazardous air pollutants to reduce the harmful gas levels to a suitable value.