期刊
CHEMPHYSCHEM
卷 15, 期 11, 页码 2267-2280出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402071
关键词
density functional theory; doping; oxygen vacancies; photocatalysis; titanium
资金
- Junta de Andalucia of Spain [P09-FQM-04938]
This study presents the experimental and theoretical study of highly internally Al-doped TiO2 nanoparticles. Two synthesis methods were used and detailed characterization was performed. There were differences in the doping and the crystallinity, but the nanoparticles synthesized with the different methods share common features. Anatase to rutile transformation occurred at higher temperatures with Al doping. X-ray photoelectron spectroscopy showed the generation of oxygen vacancies, which is an interesting feature in photocatalysis. In turn, the band-gap energy and the valence band did not change appreciably. Periodic density functional calculations were performed to model the experimentally doped structures, the formation of the oxygen vacancies, and the band gap. Calculation of the density of states confirmed the experimental band-gap energies. The theoretical results confirmed the presence of Ti4+ and Al3+. The charge density study and electron localization function analysis indicated that the inclusion of Al in the anatase structure resulted in a strengthening of the Ti-O bonds around the vacancy.
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