Abstract
Electrocatalytic reactions on TiO2 (anatase) surfaces were studied to understand better the role morphology of electrode surface in these reactions. We focus on the comparison between nanoparticles with different morphology using Density-Functional Tight-Binding (DFTB) method. The bandgap of the nanoparticles (1.5-2.5 eV) is significantly smaller than that of bulk anatase (3.2 eV), which is partially due to the low energy edge of conduction band in the nanoparticles. On 101 surface the conduction band is evenly spread on surface Ti(IV) ions, while nanoparticles have many localized states corresponding the conduction band (LUMO orbitals) around the low coordinated Ti(IV) ions on the edges and peaks. Our calculations showed that morphology of the nanoparticle could effectively control the position and energy of these LUMO orbitals.
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