“…42 Inspired by the above findings, using first-principles calculations, herein we studied the effect of substituting Al for Zn atoms on the electronic structure of the g-ZnO monolayer sheet, and the adsorption of CO and O 2 as well as the oxidation of CO on the sheet. The element Al has been selected as the dopant due to that recently several experimental studies demonstrated that Al doping can significantly enhance the response of ZnO nanostructures at a lower temperature compared with the undoped counterparts towards reducing gases, such as CO [45][46][47][48] and ethanol, 47,[49][50][51] for which the underlying mechanism is still unclear. For the Al-doped ZnO nanostructures, it is easy for Zn 2+ in the ZnO lattice to be replaced by Al 3+ , due to the smaller ionic radius of Al 3+ (0.057 Å) than that of Zn 2+ (0.074 Å).…”