Kurnaz, EmineFellah, Mehmet FerdiOnal, Isik2025-05-102025-05-1020111387-18111873-309310.1016/j.micromeso.2010.09.0282-s2.0-78149407582https://doi.org/10.1016/j.micromeso.2010.09.028https://hdl.handle.net/20.500.14720/11706Fellah, Mehmet Ferdi/0000-0001-6314-3365C-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 [Si6Al2O9H14(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. The following activity order of clusters with respect to their activation barriers could be classified: Ag approximate to Au > Cu Fe for Metal-O-Metal-ZSM-5 clusters. Activation barriers for C-H bond activation of methane on Au-O-Au- and Ag-O-Ag-ZSM-5 clusters are calculated as 4.83 and 4.79 kcal/mol, respectively. These values are lower than the activation barrier values for C-H bond activation on Cu-O-Cu-ZSM-5 and Fe-O-Fe-ZSM-5 which are 9.69 and 26.30 kcal/mol, respectively. Activation process is exothermic on Au-O-Au-, Cu-O-Cu-, and Fe-O-Fe-ZSM-5 clusters whereas it is endothermic on Ag-O-Ag-ZSM-5 cluster. (C) 2010 Elsevier Inc. All rights reserved.eninfo:eu-repo/semantics/closedAccessDftMethaneC-H Bond ActivationMetal DimerZsm-5Article1381-3Q1Q16874WOS:000285168800010