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Theoretical analysis of the electronic spectra of water adsorbed on the rutile TiO2 (1 1 0) and MgO (1 0 0) surfaces

✍ Scribed by Vladimir Shapovalov; Yan Wang; Thanh N. Truong

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 323 KB
Volume: 375
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)00852-2

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✦ Synopsis

We present analysis of the molecular orbitals of an isolated water molecule physisorbed on the rutile TiO 2 (1 1 0) surface and MgO (1 0 0) surface. On the TiO 2 surface the 3a 1 and 1b 1 orbitals split due to the interactions with the surface atoms. This resembles the features of the experimental electronic spectra that were interpreted as an evidence for water dissociation. On MgO surface the water molecular orbitals exhibit some splitting for the 1b 1 orbital, but not sufficient to produce a p orbital-like peak in the electronic spectra. Perturbations of the 1b 2 and 3a 1 orbitals also contribute to broadening observed in the experimental electronic spectra.

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Theoretical analysis of the electronic spectra of water adsorbed on the rutile TiO2 (1&#xa0;1&#xa0;0) and MgO (1&#xa0;0&#xa0;0) surfaces

✦ Synopsis

Theoretical analysis of the electronic spectra of water adsorbed on the rutile TiO2 (1 1 0) and MgO (1 0 0) surfaces