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

► TiO2 termination of SrTiO3 (0 0 1) surface is more favorable for Na adsorption. ► The SrO termination has stronger screening effect than the TiO2 termination. ► Doping N into SrTiO3 is able to enhance Na adsorption on SrTiO3 (0 0 1) surface. ► The Na adsorbed SrTiO3 (0 0 1) surface does not facilitate water dissociation.