Journal of Physical Chemistry A, Vol.101, No.18, 3331-3337, 1997
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.
Keywords:EXCHANGED ZSM-5 ZEOLITES;NITROGEN MONOXIDE;SELECTIVE REDUCTION;NITRIC-OXIDE;MECHANISM;SIMULATION;SILICALITE;REMOVAL;IONS