Gas sensing characteristics of two-dimensional palladium-based penta-materials
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Elsevier B.V.
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The experimental discovery of two-dimensional penta-materials PdSe2 and PdPSe has boosted interest in their potential applications. In this work, we present a systematic ab initio study of the electronic properties of penta-PdSe2 and penta-PdPSe as sensors of molecules such as H2, CO, and NO, which are potentially dangerous gases. We find that Pd-based penta-materials are excellent sensors for NO molecules according to the adsorption energies and recovery times. Most importantly, they present a change from semiconducting to metallic behavior upon NO adsorption which points to their potential application for optoelectronic gas sensors © 2024 Elsevier B.V.
Palabras clave
2D, DFT, NO, Penta, Sensor, Electronic properties, Molecules, Palladium, Selenium compounds, 2d, Ab initio study, CO and NO, DFT, Gas sensing characteristics, NO, NO molecule, Pd-based, Penta, Two-dimensional, Palladium compounds