First-principle investigation of the hydroxylation of zirconia and hafnia surfaces

First-principle calculations demonstrate that the adsorption energies of water on the (001) and ( 101) surfaces of tetragonal zirconia (t-ZrO2) and on the (001) surface of monoclinic zirconia. and hafnia (m-ZrO2 and m-HfO2) strongly depend on the surface hydroxylation degree. It is found that the fully hydroxylated t-ZrO2(001) surface undergoes a 2x2 reconstruction. The influence of surface dipole-dipole interactions on the calculated adsorption energy is discussed. (C) 2003 Elsevier B.V. All fights reserved.