Electronic Structure and Stability of Peroxide Divanadate Species V(O-O) on the TiO2(001) Surface Reconstructed Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2009, Volume: 113, Number: 33, Pages: 14941-14945 Pages count : 5 DOI: 10.1021/jp904211a | ||
Tags | VANADIUM-OXIDE; V2O5-TIO2-ANATASE CATALYST; SELECTIVE OXIDATION; IN-SITU; ANATASE; REDUCTION; MODEL; STATE; ADSORPTION; REACTIVITY | ||
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Abstract:
Electronic structure and stability of the VOx species forming on the anatase-TiO2(001)-(4 × 1) reconstructed surface at redox cycle V5+−O−V5+ V4+−O−V4 have been investigated on the basis of periodic density functional theory calculations. It is shown that oxidizing of the key intermediate of Mars−van Krevelen mechanism [O−V4+−O−V4+] by the gas phase dioxygen leads to the substantial structure relaxation of the surface VOx species within a monolayer. As a result, the binding energy of the vanadyl bond V═O decreased and the stable peroxide complex V(O−O) can be formed on the fully oxidized VOx/TiO2 surfaces. This complex manifests itself as a peak near Fermi level (−0.23 eV) in the total density of states (DOS) and O-projected density of states (PDOS).
Cite:
Avdeev V.I.
, Tapilin V.M.
Electronic Structure and Stability of Peroxide Divanadate Species V(O-O) on the TiO2(001) Surface Reconstructed
The Journal of Physical Chemistry C. 2009. V.113. N33. P.14941-14945. DOI: 10.1021/jp904211a WOS Scopus РИНЦ
Electronic Structure and Stability of Peroxide Divanadate Species V(O-O) on the TiO2(001) Surface Reconstructed
The Journal of Physical Chemistry C. 2009. V.113. N33. P.14941-14945. DOI: 10.1021/jp904211a WOS Scopus РИНЦ
Dates:
Submitted: | May 6, 2009 |
Accepted: | Jun 29, 2009 |
Published online: | Jul 27, 2009 |
Published print: | Aug 20, 2009 |
Identifiers:
Web of science | WOS:000268907500057 |
Scopus | 2-s2.0-69049091026 |
Elibrary | 15298825 |
Chemical Abstracts | 2009:902361 |
Chemical Abstracts (print) | 151:274089 |
OpenAlex | W2082344253 |