Periodic density functional theory studies of the VOx/TiO2 (anatase) catalysts: Structure and stability of monomeric species

► Adsorption of HVOx species on anatase TiO2 surfaces was modeled by periodic DFT method. ► Five-coordinated vanadia species was found to be more stable on the TiO2(001) surface. ► Monomeric VOx species was found to be stabilized better on the (001) surface. ► Bridging V-O-Ti oxygens may have higher reactivity than terminal vanadyl oxygens.