Catalytic activity in zeolites is often associated with extralattice ions that charge compensate a minority of Al3+ ions on a lattice primarily populated by Si4+. The density of those Al3+ ions (expressed as a silicon-to-aluminum ratio) determines the total concentration of exchangeable sites, but the proximity of the Al3+ ions can exert influence over the reactivity and even the chemical identity of the extralattice ions at those exchange sites. While it can be difficult to interrogate proximity in the laboratory, computational models provide perfect control over atom locations and an ability to ask and answer questions about how the relationship between proximity and properties. In this work, computational models are used to address (1) the synthetic factors the influence the location of Al on a framework; (2) the consequences of Al location for metal ion exchange; and (3) the implications for catalytic activity, all in the context of Cu-CHA zeolites and their activity in NOx selective catalytic reduction (SCR) and partial methane oxidation (PMO).

Proximity matters: Catalytic consequences and control of active site proximity in zeolites

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