Abstract
The coadsorbed structures of Na and NO on perfect TiO 2(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 `adjacent' site and the NO adsorbs on Na/TiO 2(1 1 0) by its O atom vertically located at Ti(5f). The Na adsorption on TiO 2(1 1 0) perfect surface leads to produce a new surface state which is similar to that of TiO 2(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.
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