Na adsorption on SrTiO3 (0 0 1) surface and its interaction with water: A DFT calculation

Na adsorption on SrTiO3 (0 0 1) surface and its interaction with water were studied by using density functional theory approach. Our results showed that, owing to the stronger screening effect of SrO termination, TiO2 termination was more favorable for Na adsorption than the SrO termination. Doping with N at the site of oxygen in SrTiO3 was used to enhance Na adsorption. The adsorption energy of Na adsorption on the N doped SrTiO3 (0 0 1) surface was enhanced remarkably, which attributed to charge compensation between Na and N. However, the Na adsorbed SrTiO3 (0 0 1) surface did not facilitate water dissociation, which was consistent with the experimental results.