First-principles investigation of H2O on HfO2 (1Â 1Â 0) surface

► Adsorption energies of H2O on HfO2 at different coverages are investigated. ► Dissociation adsorption is more favorable than molecular one at low coverage. ► Three distinct adsorption modes present for H2O adsorbed on HfO2 (1 1 0) surface. ► HfO2 (1 1 0) surface is a good candidate for water splitting.