Dc. Sayle et al., COMPUTER MODELING OF THE ACTIVE-SITE CONFIGURATIONS WITHIN THE NO DECOMPOSITION CATALYST CU-ZSM-5, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(18), 1997, pp. 3331-3337
Static atomistic simulation techniques have been employed to identify
the low-energy configurations for copper ions within the Cu-ZSM-5 cata
lyst. We find that both isolated copper and copper clusters form withi
n the zeolite channels, 80% of which are associated with framework alu
minum 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.