4.3.2 Assessment and modeling of NH3SnO2 interactions using individual nanowire sensors

F. Shao, F. Hernandez-Ramirez, J. R. Morante, J. D. Prades, Thomas Fischer, Sanjay Mathur & Nuria Lopez
In this work, DFT (density functional theory) calculations were applied to study the interaction between NH3 and the SnO2 surface. To that end, two types of scenarios were selected; (i) the clean stoichiometric SnO2 (110) surface and (ii) a SnO2 (110) surface with pre-adsorbed O(ads). The NH3 adsorption mechanism and charge transfer to the metal oxide after the adsorption and dissociation steps of the molecule were simulated to gain a deeper insight into the NH3...