Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn<sup>2+</sup>-modified zeolite BEA
Alexander A. Kolganov, Anton A. Gabrienko, Ivan Yu. Chernyshov, Alexander G. Stepanov, Evgeny A. Pidko
Abstract
= 0.80. This observation was accounted for by the similarity between the local geometries of the pyrrole adsorption complexes and the transition states for methane C-H bond cleavage. The inclusion of a simple descriptor for zeolite local confinement allows transferability of the obtained property-activity relations to other zeolite topologies. Our results demonstrate that the representation of the metal cationic species as a synergistically cooperating active site ensembles allows reliable detection of the relationship between the acid properties and reactivity of the metal cation in zeolite materials.
Topics & Concepts
ZeoliteChemistryAdsorptionReactivity (psychology)MoleculeInorganic chemistryCationic polymerizationActivation energyMethanePyrroleCatalysisMetalTransition metalPhysical chemistryComputational chemistryOrganic chemistryPathologyAlternative medicineMedicineMetal-Organic Frameworks: Synthesis and ApplicationsZeolite Catalysis and SynthesisPolyoxometalates: Synthesis and Applications