The Adsorption Effect of Methane Gas Molecules on Monolayer PbSe with and without Vacancy Defects: A First-Principles...

In this paper, the adsorption effect of methane (CH₄) gas molecular on monolayer PbSe with and without vacancy defects is studied based on first-principles calculations. The effects of the adsorption of methane molecular on monolayer PbSe and on the Se vacancy (V_Se) and Pb vacancy (V_Pb) of monolayer PbSe are also explored. Our results show that methane molecules exhibit a good physical adsorption effect on monolayer PbSe with and without vacancy defects. Moreover, our simulations indicate that the adsorption capacity of CH₄ molecules on monolayer PbSe can be enhanced by applying strain. However, for the monolayer PbSe with Vse, the adsorption capacity of CH₄ molecules on the strained system decreases sharply. This indicates that applying strain can promote the dissociation of CH₄ from V_Se. Our results show that the strain can be used as an effective means to regulate the interaction between the substrate material and the methane gas molecules.