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Density functional theory (DFT) calculations were carried out in a study of C–H bond activation of methane on [(SiH 3 ) 4 AlO 4 (M, MO)] (where M=Ag, Au, Cu, Rh and Ru) cluster models representing ZSM-5 surfaces. The following activity order of clusters with respect to their activation barriers could be qualitatively classified: Au≫Rh>Cu=Ru>Ag for metal-ZSM-5 clusters...
C–H bond activation of methane on a bridge site M–O–M- of ZSM-5 (M=Au, Ag, Fe and Cu) clusters has been performed by means of Density Functional Theory (DFT) calculations with the utilization of [Si 6 Al 2 O 9 H 14 (M–O–M)] 2+ (where M=Au, Ag, Fe and Cu) cluster models representing ZSM-5 surfaces. According to the activation barrier data based on TS calculations...
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