Behler, Jörg

[["dc.bibliographiccitation.firstpage","15786"],["dc.bibliographiccitation.issue","25"],["dc.bibliographiccitation.journal","Chemistry – A European Journal"],["dc.bibliographiccitation.lastpage","15794"],["dc.bibliographiccitation.volume","25"],["dc.contributor.author","Keil, Helena"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Stückl, Claudia"],["dc.contributor.author","Herbst‐Irmer, Regine"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Stalke, Dietmar"],["dc.date.accessioned","2019-12-04T12:25:17Z"],["dc.date.accessioned","2021-10-27T13:12:47Z"],["dc.date.available","2019-12-04T12:25:17Z"],["dc.date.available","2021-10-27T13:12:47Z"],["dc.date.issued","2019"],["dc.description.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."],["dc.description.sponsorship","DFG http://dx.doi.org/10.13039/501100001659"],["dc.description.sponsorship","Danish National Research Foundation http://dx.doi.org/10.13039/501100001732"],["dc.identifier.doi","10.1002/chem.201902303"],["dc.identifier.pmid","31361370"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/16846"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/91722"],["dc.language.iso","en"],["dc.notes","European Union’s Horizon 2020\r\nresearch and innovation programme under grant agreement\r\nNo 798129"],["dc.notes.intern","Migrated from goescholar"],["dc.relation","798129"],["dc.relation.eissn","1521-3765"],["dc.relation.issn","1521-3765"],["dc.relation.issn","0947-6539"],["dc.relation.orgunit","Fakultät für Chemie"],["dc.rights","CC BY 4.0"],["dc.rights.access","openAccess"],["dc.rights.uri","https://creativecommons.org/licenses/by/4.0"],["dc.subject","charge density investigation; cobalt phosphate; computational chemistry; density of states; solid-state catalysis"],["dc.subject.ddc","540"],["dc.title","New Insights in the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4)2 from Charge Density Analysis"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]