DFT calculations investigate gas interactions in PdSe2 monolayers, suggesting potential sensor applications.
This study employs density functional theory (DFT) calculations to explore the interaction of NO, CO, and NO 2 gases with pristine and metal-decorated PdSe 2 monolayers functionalized with Cd and Zn atoms.
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Benbella et al. (2026) studied this question.
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