Theoretical investigation of the interaction of gas molecules with Pt-adsorbed arsenene monolayers

Abstract

Using density functional theory calculations, we investigated the binding of transition metals (Co, Cu and Pt) on pristine arsenene monolayers and adsorption behavior of Pt-functionalized arsenene (Pt-Arsenene) monolayer upon various gas molecules. It is found that the Pt adatom prefers to be located at the hollow site of pristine arsenene monolayer with the highest adsorption energy. The considered adsorption energies and charge transfers indicated that all the gas molecules are stably chemisorbed on the surface of Pt-Arsenene monolayer. The projected density of states and charge density analyses verify the strong chemical interaction between Pt adatom and interacting atoms in the gas molecules. The density of states plots also describe the sensing mechanism of Pt-Arsenene based chemical sensor for recognition of gas molecules. Our theoretical results can provide useful guidance to search for the novel gas sensors based on Pt-functionalized arsenene nanosheets.