J.D. CorreaChico Gómez, Leonor MaríaV. NuñezS. BravoM. Pacheco2026-01-262026-01-262024Correa, J. D., Chico, L., Nuñez, V., Bravo, S., & Pacheco, M. (2024). Gas sensing characteristics of two-dimensional palladium-based penta-materials. Sensors and Actuators A: Physical, 368, 115113.0924-424710.1016/J.SNA.2024.115113https://hdl.handle.net/20.500.14352/130998© 2024 Elsevier B.V. Contract 120680864729; Grant 1211913.The experimental discovery of two-dimensional penta-materials PdSe 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-PdSe and penta-PdPSe as sensors of molecules such as H, 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 sensorsengjournal article1873-3069https://dx.doi.org/10.1016/J.SNA.2024.115113https://www.sciencedirect.com/science/article/pii/S0924424724001067open access538.9DFT2DPentaSensorNOFísica del estado sólido2211 Física del Estado Sólido