Abstract
The article presents a combined theoretical and experimental study attempting to show how Pd nanoparticles (NPs) loading onto SnO2 substrate improves the acetone gas sensing performance. Pristine nanostructured SnO2 and Pd nanoparticles (Pd NPs) loaded SnO2 substrates have been prepared, characterized, and their acetone sensing performances have been measured. Experimental measurements have shown that Pd NP loading onto SnO2 suppresses the interfering effects of ethanol, water vapors, etc., and enhances the acetone sensor response, reversibility, response/recovery speeds, and signal-to-noise ratio. Various parameters like the adsorption energy, HOMO–LUMO energy gap, charge distribution, polarizability change, electrophilicity index, global hardness, etc., of several model systems, have been computed by using DFT. The computed parameters have been correlated with the conductivity, local reactivity, sensor response and selectivity, response/recovery times, etc., of the systems to understand the molecular-level effects of the Pd NP loading onto the SnO2 on the gas sensing process.