New Insights in the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4 )2 from Charge Density Analysis

Chemistry : a European Journal
Helena KeilDietmar Stalke

Abstract

An extensive characterization of Co3 (PO4 )2 was performed by topological analysis according to Bader's Quantum Theory of Atoms in Molecules from the experimentally and theoretically determined electron density. This study sheds light on the reactivity of cobalt orthophosphate as a solid-state heterogeneous oxidative-dehydration and -dehydrogenation catalyst. Various faces of the bulk catalyst were identified as possible reactive sites given their topological properties. The charge accumulations and depletions around the two independent five- and sixfold-coordinated cobalt atoms, found in the topological analysis, are correlated to the orientation and population of the d-orbitals. It is shown that the (011) face has the best structural features for catalysis. Fivefold-coordinated ions in close proximity to advantageously oriented vacant coordination sites and electron depletions suit the oxygen lone pairs of the reactant, mainly for chemisorption. This is confirmed both from the multipole refinement as well as from density functional theory calculations. Nearby basic phosphate ions are readily available for C-H activation.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Sep 28, 2005·Angewandte Chemie·Philip Coppens
Jul 1, 2011·Chemistry : a European Journal·Dietmar Stalke
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Apr 6, 2012·Journal of Applied Crystallography·Christian B HübschleBirger Dittrich
Jul 28, 2012·Inorganic Chemistry·Mette S SchmøkelBo B Iversen
Nov 7, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Solveig R MadsenBo B Iversen
Jan 21, 2014·Journal of the American Chemical Society·Kartik Chandra MondalGernot Frenking
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2017·Nature Communications·Yoshihiro SohtomeMikiko Sodeoka
Sep 28, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Oliviero AndreussiStefano Baroni
Oct 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P GiannozziS Baroni
Mar 1, 2018·Chemistry : a European Journal·Alessandro GenoniSimon Grabowsky
May 1, 2016·Chemical Science·Richard D Harcourt, Thomas M Klapötke
Nov 1, 2015·Chemical Science·Marcus C Durrant
Nov 28, 2018·Chemical Reviews·Parthasarathy GandeepanLutz Ackermann

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Citations

Jun 25, 2021·Chemical Science·Florian KleemissSimon Grabowsky

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