A DFT study for the coadsorption of Na and NO on TiO2(1 1 0) surface

The coadsorbed structures of Na and NO on perfect TiO2(1 1 0) surface were optimized and the DOS of the stable model of Na adsorption was performed, based on DFT/B3LYP method. The optimization result indicates that the Na atom prefer to bind on the `adjacentʹ site and the NO adsorbs on Na/TiO2(1 1 0) by its O atom vertically located at Ti(5f). The Na adsorption on TiO2(1 1 0) perfect surface leads to produce a new surface state which is similar to that of TiO2(1 1 0) oxygen defect surface, but the components and active positions of both the surface states are different. The results are in good agreement with the experiments.