Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study

The sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas is discussed in the present work using density functional theory (DFT). nanoparticle shapes are taken as pyramids, proved by experiments. reduced (rGO) edges have oxygen or oxygen-containing groups. However, upper and lower surfaces rGO clean, expected from reduction procedure. Results show that particles connected at rGO, making a p-n heterojunction with agglomeration high sensitivity. DFT results good agreement experimental characterization both energy gap X-ray photoelectron spectroscopy (XPS) values. Gibbs free energy, enthalpy, entropy various considered reactions calculated. rGO/SnO2 result interplay dissociation oxidation gas. increases temperature until air reduces concentration NO2.