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The Adsorption Effect of Methane Gas Molecules on Monolayer PbSe with and without Vacancy Defects: A First-Principles Study
oleh: Xing Zhou, Yuliang Mao
Format: | Article |
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Diterbitkan: | MDPI AG 2023-05-01 |
Deskripsi
In this paper, the adsorption effect of methane (CH<sub>4</sub>) 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<sub>Se</sub>) and Pb vacancy (V<sub>Pb</sub>) 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 CH<sub>4</sub> molecules on monolayer PbSe can be enhanced by applying strain. However, for the monolayer PbSe with Vse, the adsorption capacity of CH<sub>4</sub> molecules on the strained system decreases sharply. This indicates that applying strain can promote the dissociation of CH<sub>4</sub> from V<sub>Se</sub>. 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.