Dc. Sayle et al., COPPER CLUSTERS IN MORDENITE - A DIRECT STRUCTURAL COMPARISON WITH THE NO DECOMPOSITION CATALYST CU-ZSM-5, Journal of materials chemistry, 7(9), 1997, pp. 1917-1923
Using computer simulation techniques we have identified the configurat
ion and location of copper clusters in Cu-mordenite. Fundamental diffe
rences are found between these clusters and those generated in an anal
ogous modelling study of Cu-ZSM-5, which, considering the structural s
imilarity between these two zeolitic materials, suggests that the host
lattice exerts a critical influence on the configurations of the copp
er species that form within its internal pore structure. We observe a
much reduced occurrence of Cu-II-OH-Cu-I species, which we suggested p
reviously represents a useful model for the active site in Cu-ZSM-5 an
d which may therefore provide a structural explanation for the much re
duced activity of Cu-mordenite compared with Cu-ZSM-5 for NO decomposi
tion.