Adsorption of water on TiN (1Â 0Â 0), (1Â 1Â 0) and (1Â 1Â 1) surfaces: A first-principles study

► We study dependence of adsorption of H2O at TiN on its surface orientation. ► H2O adsorbs molecularly on TiN (1 0 0) and (1 1 1) surfaces with energies −0.94 and −0.78 eV respectively. ► H2O adsorbs dissociatively on TiN (1 1 0) surface with stronger binding (−2.44 eV). ► General trends seen above explain H2O adsorption on other surfaces (e.g. ZrN/MgO).