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TD-DFT analysis of the electronic spectra of Ti-containing catalysts

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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.

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  1. Instituto de Catálisis y Petroleoquímica, CSIC, Marie Curie, 2, Cantoblanco, 28049, Madrid, Spain

    M. C. Capel-Sanchez, V. A. dela Peña-O’Shea, L. Barrio, J. M. Campos-Martin & J. L. G. Fierro

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  1. M. C. Capel-Sanchez
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  2. V. A. dela Peña-O’Shea
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Correspondence to J. M. Campos-Martin.

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Capel-Sanchez, M.C., dela Peña-O’Shea, V.A., Barrio, L. et al. TD-DFT analysis of the electronic spectra of Ti-containing catalysts. Top Catal 41, 27–34 (2006). https://doi.org/10.1007/s11244-006-0091-9

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