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- Title
TD-DFT analysis of the electronic spectra of Ti-containing catalysts.
- Authors
Capel-Sanchez, M. C.; Peña-O'Shea, V. A.; Barrio, L.; Campos-Martin, J. M.; Fierro, J. L. G.
- Abstract
A good correlation between the experimental UV–Vis spectra of titanium containing catalysts and the photo-physical properties calculated using Time-Dependent Density Functional Theory (TD-DFT) has been found. This finding makes the TD-DFT methodology an excellent tool to generate and interpret the electronic spectra of isolated atoms in the surface of heteroatom-containing inorganic substrates.
- Subjects
DENSITY functionals; SPECTRUM analysis; TITANIUM; CATALYSIS; MOLECULAR dynamics; OXIDATION-reduction reaction
- Publication
Topics in Catalysis, 2007, Vol 41, Issue 1-4, p27
- ISSN
1022-5528
- Publication type
Article
- DOI
10.1007/s11244-006-0091-9