Computational models of (001) faceted anatase TiO2 nanoparticles

BACKGROUND Understanding the structures and properties of photocatalysts requires the developing of computational quantum models. The present study is devoted to calculating structures, bands positions and location of the HOMO/LUMO orbitals in anatase titanium dioxide (TiO2) nanoparticles comprising...

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Veröffentlicht in:	Journal of chemical technology and biotechnology (1986) 2020-10, Vol.95 (10), p.2750-2760
Hauptverfasser:	Vorontsov, Alexander V, Valdés, Héctor, G Smirniotis, Panagiotis, Paz, Yaron
Format:	Artikel
Sprache:	eng
Schlagworte:	Anatase Banded structure Charge density Computer applications Current carriers DFT Hydroxylation Mathematical models modeling Molecular orbitals Nanoparticles Photocatalysis Photocatalysts SCC‐DFTB separation of photogenerated charge carriers Size effects Titanium dioxide
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