Atomistic Descriptions of Gas-Surface Interactions on Tin Dioxide

Historically, in gas sensing literature, the focus on “mechanisms” has been on oxygen species chemisorbed (ionosorbed) from the ambient atmosphere, but what these species actually represent and the location of the adsorption site on the surface of the solid are typically not well described. Recent advances in computational modelling and experimental surface science provide insights on the likely mechanism by which oxygen and other species interact with the surface of SnO2, providing insight into future directions for materials design and optimisation. This article reviews the proposed models of adsorption and reaction of oxygen on SnO2, including a summary of conventional evidence for oxygen ionosorption and recent operando spectroscopy studies of the atomistic interactions on the surface. The analysis is extended to include common target and interfering reducing gases, such as CO and H2, cross-interactions with H2O vapour, and NO2 as an example of an oxidising gas. We emphasise the importance of the surface oxygen vacancies as both the preferred adsorption site of many gases and in the self-doping mechanism of SnO2.