title: DFT-assisted structure determination of α1- and α2-VOPO4: new insights into the understanding of the catalytic performances of vanadium phosphates.
abstract: Structural investigations on vanadium phosphates, which are extensively used as catalysts in industry, often resulted in important advances in the understanding of the mechanisms driving the catalytic oxidation of light hydrocarbons. Layer translations in the two lamellar vanadium phosphates α1- and α2-VOPO4 phases identified during the catalysis were investigated by the combination of first-principles calculations, synchrotron X-ray powder diffraction, single-crystal X-ray diffraction and solid-state NMR. This analysis reveals an important feature: the α1-form is the only polymorph of VOPO4 to exhibit layer translations that prevent the formation of infinite VO6 chains. A detailed investigation of this structural characteristic in vanadium phosphates reveals the correlation between the presence of infinite VO6 chains and the catalytic performances of related phases.
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS, Université de Rennes 1-Ecole Nationale Supéreure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes, France. r-gautier@northwestern.edu
authors.forename: Romain
authors.initials: R
authors.lastname: Gautier
authors.forename: Régis
authors.initials: R
authors.lastname: Gautier
authors.forename: Olivier
authors.initials: O
authors.lastname: Hernandez
authors.forename: Nathalie
authors.initials: N
authors.lastname: Audebrand
authors.forename: Thierry
authors.initials: T
authors.lastname: Bataille
authors.forename: Claire
authors.initials: C
authors.lastname: Roiland
authors.forename: Erik
authors.initials: E
authors.lastname: Elkaïm
authors.forename: Laurent
authors.initials: L
authors.lastname: Le Pollès
authors.forename: Eric
authors.initials: E
authors.lastname: Furet
authors.forename: Eric
authors.initials: E
authors.lastname: Le Fur