Kinetic Monte Carlo Analysis Reveals Non-mean-field Active Site Dynamics in Cu-Zeolite-Catalyzed NO Reduction.

Copper-exchanged chabazite (Cu-CHA) zeolites are the preferred catalysts for the selective catalytic reduction of NO with NH. The low temperature (473 K) SCR mechanism proceeds through a redox cycle between mobile and ammonia-solvated Cu(I) and Cu(II) complexes, as demonstrated by multiple experimental and computational investigations. The oxidation step requires two Cu(I) to migrate into the same cage to activate O and form a binuclear Cu(II)-di-oxo complex.