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Synergy between XANES Spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO 2 ‐Supported Molybdenum Oxide Catalysts
Author(s) -
Tougerti Asma,
Berrier Elise,
Mamede AnneSophie,
La Fontaine Camille,
Briois Valérie,
Joly Yves,
Payen Edmond,
Paul JeanFrançois,
Cristol Sylvain
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201300538
Subject(s) - xanes , catalysis , molybdenum , x ray absorption spectroscopy , octahedron , amorphous solid , spectroscopy , materials science , oxide , molybdenum oxide , absorption spectroscopy , crystallography , phase (matter) , inorganic chemistry , chemistry , crystal structure , metallurgy , organic chemistry , physics , quantum mechanics
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 Mo K edge) and DFT calculations, the molecular‐scale structure of a TiO 2 ‐supported molybdenum oxide catalyst was defined. The structure consists of Mo octahedra arranged in a six‐membered ring.