Unveiling Palladium-Hydrogen Dynamic Coordination on Pd-ZnO: A Design Pathway toward Ultrasensitive n-Butanol Sensing Materials

n -Butanol, as a typical volatile organic compound, is widely used in the chemical, coating, and daily chemical industries. However, its volatility can lead to deteriorating air quality and health risks, necessitating the development of highly sensing and selective real-time detection sensors. This investigation proposes a synergistic sensitization strategy by modifying ZnO nanosheets with Pd nanoparticles to address the low response and poor selectivity of traditional ZnO semiconductor gas-sensing materials. Experimental results indicate that the 0.25 wt% Pd-ZnO exhibits a response value of 400 for 50 ppm of n -butanol, which is seven times that of pure ZnO, and the detection limit is as low as 0.1 ppm. Combined with density functional theory calculations, we reveal for the first time the synergistic sensing-enhancement mechanism at the Pd-ZnO interface: the Zn sites adsorb the oxygen atoms in n -butanol through bonding interactions, while the Pd nanoparticles can synergistically adsorb the hydrogen atoms in n -butanol, thereby enhancing the specific recognition capability towards n -butanol. This research provides new insights into the sensing enhancement mechanisms of noble metal-modified semiconductors, these insights may be widely applied in the design and synthesis of specific sensing materials, catalytic materials, and adsorption materials.