Abstract
The adsorption and oxidation behaviour of CO on different structural TiO2 has been analysed based on the density function theory first principle calculation. For zero-dimensional structure of nanoparticles, a high-specific surface area and onefold oxygen atoms on the surface result in a high rate of adsorption and oxidation for gas molecules. However, for one-dimensional nanotubes, CO molecules are physisorbed because of the absence of coordinatively unsaturated Ti4+ or basic O2− sites on it. But with advantages of lower levels of recombination of charge carriers, chemical adsorption may happen after illumination by the presence of adsorbate states in the band gap of the TiO2 nanotube upon light adsorption. Two-dimensional surfaces with onefold oxygen atoms or hole-assisted surface planes have stronger adsorption and oxidation ability.
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