(621by) Understanding Adsorption on the Anatase TiO2 (101) Surface
TiO2 is an important industrial catalyst, photocatalyst, and catalyst support. When TiO2 is used as the catalytic substance the reactants must be able to adsorb on to the TiO2 surface, however, for many small molecules, and by extension substituent groups of large molecules, this does not readily occur and therefore limits the overall reaction rates and usefulness of catalytic TiO2. For example O2 does not adsorb on TiO2, limiting the overall rate of photocatalytic organic pollutant degradation. However, H2O forms well-ordered monolayers on the surface. To date, there has not been a good, fundamental understanding of why some molecules adsorb to TiO2 but others do not. In this work we investigate the adsorption of a wide range of small molecules on the anatase TiO2 (101) surface using density functional theory (DFT) and develop a fundamental description of adsorption on this important surface.