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Issue 43, 2011
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Investigation of the valence electronic states of Ti(IV) in Ti silicalite-1 coupling X-ray emission spectroscopy and density functional calculations

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Abstract

We present an application of valence to core X-ray emission spectroscopy to understand the electronic structure of the industrially relevant catalyst titanium silicalite-1. The experimental spectrum was modelled within density functional theory, adopting a one electron approach, investigating the effects of different basis sets, density functionals and cluster sizes. The description of titanium silicalite-1 valence states follows the Kohn–Sham evaluation of the molecular orbitals involved in the computed transitions.

Graphical abstract: Investigation of the valence electronic states of Ti(iv) in Ti silicalite-1 coupling X-ray emission spectroscopy and density functional calculations

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Publication details

The article was received on 13 May 2011, accepted on 02 Sep 2011 and first published on 04 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP21556F
Citation: Phys. Chem. Chem. Phys., 2011,13, 19409-19419
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    Investigation of the valence electronic states of Ti(IV) in Ti silicalite-1 coupling X-ray emission spectroscopy and density functional calculations

    E. Gallo, C. Lamberti and P. Glatzel, Phys. Chem. Chem. Phys., 2011, 13, 19409
    DOI: 10.1039/C1CP21556F

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