Theory study of H₂O adsorbed TiO₂ (110) surface: structural and electronic properties

There are three main crystal forms of TiO2 in nature: rutile, anatase and brookite. In this paper, the GGA-PBE method of density functional theory was used to study the H2O molecules adsorbed (110) surface of these three kinds of titanium dioxide. H2O molecules tend to polymerize into dimmers due to the increase of H-O bond length on the surface of rutile than anatase. The lowest adsorption energies of H2O molecules adsorbed on these three structures are −5.479, −0.085 and 4.278 eV, respectively. H2O molecule is most likely to be adsorbed on the (110) surface of anatase. As for H2O molecules adsorbed in the (110) surface of these structures, rutile exhibits the smallest changes of both host TiO2 and H2O molecules.