Quantum mechanics based classical molecular dynamics study of water adsorption on (001) SrMO3 surfaces (MÂ =Â Ti, Zr)

► Atom-atom potentials of flexible water on SrTiO3 and SrZrO3 (001) were developed. ► CMD study of water on these surfaces at 200 300 400 K and ½, 1 ML coverages was done. ► Water on both MO2-terminations of SrMO3 (001) at ½ ML is nonuniformly distributed. ► Water on SrO-terminated SrMO3 (001) at ½ ML is distributed uniformly. ► Frequencies of OH-stretching components characterize H-bonds, other interactions.