Computer modeling of the active-site configurations within the NO decomposition catalyst Cu-ZSM-5

Static atomistic simulation techniques have been employed to identify the low-energy configurations for copper ions within the Cu-ZSM-5 catalyst. We find that both isolated copper and copper clusters form within the zeolite channels, 80% of which are associated with framework aluminum species. A particularly stable and common species comprises two copper ions bridged with extra-framework OH species, which we propose may be a useful model for the active site in Cu-ZSM-5 catalysts.