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<p>The Janus MoSSe monolayer has garnered significant attention due to its asymmetry structure and its ability to enhance out-of-plane piezoelectricity. As a two-dimensional transition metal dichalcogenide (TMD) material, MoSSe exhibits a notable sensitivity to gases, attributed to its unique structural composition, which enables specific interactions between the substrate and gas molecules. We investigate the interaction between CO<sub>2</sub>, N<sub>2</sub>, and the Janus MoSSe using density functional theory. The adsorption performance of pristine, defective and O-doped MoSSe is analyzed and compared. Additionally, the defective MoSSe shows higher adsorption energy than its pristine counterpart, accompanied by a reduced gas-to-surface distance. Variations in the state and charge transfer of electrons between bilayer MoSSe, N<sub>2</sub>, and CO<sub>2</sub> are also discussed to understand the mechanisms of gas adsorption.</p>

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Selectivity of carbon dioxide and nitrogen capture on monolayer and bilayer Janus MoSSe: a first principles study

  • 期刊论文

  • 发表日期：

    2025年2月15日

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  • Huei-Ru Fuh,
  • Jen-Yu Bau,
  • Ching-Ray Chang

摘要

The Janus MoSSe monolayer has garnered significant attention due to its asymmetry structure and its ability to enhance out-of-plane piezoelectricity. As a two-dimensional transition metal dichalcogenide (TMD) material, MoSSe exhibits a notable sensitivity to gases, attributed to its unique structural composition, which enables specific interactions between the substrate and gas molecules. We investigate the interaction between CO2, N2, and the Janus MoSSe using density functional theory. The adsorption performance of pristine, defective and O-doped MoSSe is analyzed and compared. Additionally, the defective MoSSe shows higher adsorption energy than its pristine counterpart, accompanied by a reduced gas-to-surface distance. Variations in the state and charge transfer of electrons between bilayer MoSSe, N2, and CO2 are also discussed to understand the mechanisms of gas adsorption.