First-Principles Guided Design of Pd-Decorated V(2)O(5)/Porous Silicon Composites for High-Performance NO(2) Sensing at Room Temperature

基于第一性原理的钯修饰V₂O₅/多孔硅复合材料设计及其在室温下高性能NO₂传感性能研究

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Abstract

A Pd-decorated V(2)O(5)/porous silicon (Pd-V(2)O(5)/PSi) composite was synthesized via magnetron sputtering for enhanced NO(2) gas sensing. The material's morphology and composition were systematically characterized, and its gas sensing performance was evaluated through comprehensive experimental measurements and first-principles calculations. The decoration of Pd nanoparticles significantly improved the sensing capabilities of the V(2)O(5)/PSi composite, particularly enhancing sensitivity and response/recovery characteristics. Experimental results revealed a 3.1-fold increase in response to specific NO(2) concentrations (ppm level) compared to the undecorated V(2)O(5)/PSi sensor. The composite exhibited rapid NO(2) response at room temperature with excellent selectivity, reproducibility, and long-term stability. First-principles calculations elucidated the structural, electronic, and adsorption properties of the Pd-V(2)O(5)/PSi composite, uncovering the gas sensing mechanism in NO(2) environments. This combined experimental and theoretical study provides valuable insights for developing advanced gas sensors and lays a foundation for optimizing metal oxide-based sensing materials.

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