Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 35, Pages 18759-18767Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3045143
Keywords
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Funding
- Ministerio de Ciencia e Innovacion (Spain) [MAT2008-04918, CSD2008-0023, CTQ2010-14872/BQU]
- Junta de Andalucia [P08-FQM-3661, P09-PQM-4570]
- Spanish MINECO
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Photoselective oxidation yielding high-added value chemicals appears as a green novel process with potential to be explored. In this study we combine spectroscopic XPS (N 1s and O 1s) and multiwavelength Raman data with density functional theory calculations to explore the structural and electronic properties of W,N-codoped TiO2 anatase surfaces and interpret the outstanding photocatalytic properties of such a system in partial oxidation reactions. Theoretical calculations allow us to examine several substitutional and N-interstitial configurations at different concentrations of the W,N dopants (similar to those experimentally found), as well as their interaction with structural point defects: Ti cation vacant sites and surface wolframyl species that are required to compensate the extra charge of the W6+ and N-containing anions. The joint use of theoretical and experimental XPS and Raman tools renders key structural information of W,N-codoped microcrystalline TiO2 solids. The incorporation of N at substitutional positions of anatase with the concomitant presence of W=O species introduces localized states in the band gap, a result that is critical in interpreting the chemical behavior of the solids. The combination of the electronic and geometric structural information leads to a simple mechanism that rationalizes the experimentally observed photoactivity and selectivity in partial oxidation reactions.
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