CO adsorption on metal doped 2D InSe: Mechanism and application

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A novel-type material based on metal doped 2D InSe (M@2DInSe) has been proposed for CO sensing. The results reveal that the conventional Blyholder mechanism can be applicable to M@2DInSe systems, and the charge transfer between CO and M@2DInSe can serve as an effective measurement for the adsorption energy of CO. In M@2DInSe, the response of electronic structures towards CO adsorption is also strongly correlated with the adsorption energy of CO, demonstrating an apparent metal-to-insulator transition for Fe@2DInSe and Mo@2DInSe under the influence of CO adsorption. These findings provide a new material-design scheme to detect CO molecules and promising candidates for further experimental studies.
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