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


  • We wish to acknowledge the Agence Nationale de la Recherche for funding under the contract number ANR-07-BLAN-0265-01 (Spectroscopie d’Absorption X Operando). XANES=X-ray absorption near-edge structure.


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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.