Titanium dioxide (TiO2) is one of the most widely studied transition metal oxides, especially for its unique performances in heterogeneous photocatalysis. Different phases of TiO2have been found to exhibit different photo-activities, though the origins are still not fully understood. Recently, we used the Density Functional Theory (DFT) calculations, corrected by on-site Coulomb and long-range dispersion interactions, to study the adsorptions of NO and O2molecules on the clean and hydrogenated anatase TiO2(101) surfaces. We also compared the detailed calculated results regarding their structural, energetic and electronic properties with those obtained at rutile TiO2(110). It has been found that the behaviors of the surface localized electrons being transferred from adsorbed H, as well as the adsorption behaviors of NO and O2are quite different at the two surfaces, which can be attributed to their characteristic local bonding structures around the surface hydroxyl. Furthermore, other adsorbates such as OH and Cl were also calculated to model the induced holes and their distributions were carefully analyzed from electronic and structural points of view. These results may help explain the different photocatalytic activities of these two main facets of anatase and rutile TiO2.

Understanding the photocatalytic properties of titanium dioxides from first-principles electronic structure calculations

2019 Spring National Meeting

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