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

There are three main crystal forms of TiO 2 in nature: rutile, anatase and brookite. In this paper, the GGA-PBE method of density functional theory was used to study the H 2 O molecules adsorbed (110) surface of these three kinds of titanium dioxide. H 2 O 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 H 2 O molecules adsorbed on these three structures are −5.479, −0.085 and 4.278 eV, respectively. H 2 O molecule is most likely to be adsorbed on the (110) surface of anatase. As for H 2 O molecules adsorbed in the (110) surface of these structures, rutile exhibits the smallest changes of both host TiO 2 and H 2 O molecules.