Synergy between XANES Spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenum Oxide Catalysts

Synergy between XANES Spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenum Oxide Catalysts

Active phase of a catalyst: Using the 3D structural characterization of the environment around Mo atoms provided by X‐ray absorption near‐edge structure spectroscopy (left; spectrum of the MoK edge) and DFT calculations, the molecular‐scale structure of a TiO2‐supported molybdenum oxide catalyst was...

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Veröffentlicht in:Angewandte Chemie International Edition 2013-06, Vol.52 (25), p.6440-6444
Hauptverfasser: Tougerti, Asma, Berrier, Elise, Mamede, Anne-Sophie, La Fontaine, Camille, Briois, Valérie, Joly, Yves, Payen, Edmond, Paul, Jean-François, Cristol, Sylvain
Format: Artikel
Sprache:eng
Schlagworte:
ab initio calculations
heterogeneous catalysis
Molybdenum
Spectroscopy
Titanium dioxide
X-ray absorption spectroscopy
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Zusammenfassung:Active phase of a catalyst: Using the 3D structural characterization of the environment around Mo atoms provided by X‐ray absorption near‐edge structure spectroscopy (left; spectrum of the MoK edge) and DFT calculations, the molecular‐scale structure of a TiO2‐supported molybdenum oxide catalyst was defined. The structure consists of Mo octahedra arranged in a six‐membered ring.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201300538