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Periodic DFT calculations highlight the importance of an ensemble representation of the extra-framework active sites in metal-containing zeolites. Their reactivity is controlled by the interplay of the Lewis acidity of the cation, local basicity and the geometry of the zeolite matrix.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

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

Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn2+-modified zeolite BEA

Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn²⁺-modified zeolite BEA