Aliovalent substitution of aluminum for silicon within a zeolite framework introduces ionic charge that becomes a locus for incorporation of extraframework cations.  In particular for redox-active cations, the identity and catalytic function of those cations can be a function of the proximity of and void environments between pairs of Al sites. In this work, we use statistical and density functional theory models to compare and contrast the consequences of Al site proximity on Fe and Cu exchange in a CHA zeolite. The results  demonstrate the potential for applying Al site control during synthesis to tailor ion exchange sites to maximize catalyic function.

Consequences of Al site proximity on ion exchange and redox reactivity in z

ACS Fall 2021

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