Gas sensing applications of 1D-nanostructured zinc oxide: Insights from density functional theory calculations

► One-dimensional ZnO nanostructures show great promise for gas sensing device applications. ► Both experimental and theoretical approaches have examined gas-sensor reactions; this review focuses on electronic structure calculations, and in particular insights from density functional theory calculations. ► The gas-sensing mechanism of one-dimensional ZnO nanostructures is reviewed. ► The calculated properties of clean and defected 1D ZnO nanostructures, and their interaction with atoms and molecules are presented. ► A summary of the major findings and an outlook for future directions of this exciting field of research are also provided.