Fellah, Mehmet FerdiOnal, Isik2025-05-102025-05-1020110920-58611873-430810.1016/j.cattod.2011.04.0012-s2.0-79961021120https://doi.org/10.1016/j.cattod.2011.04.001https://hdl.handle.net/20.500.14720/11558Fellah, Mehmet Ferdi/0000-0001-6314-3365Density functional theory (DFT) calculations were carried out in a study of C-H bond activation of methane on [(SiH3)(4)AlO4(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 and Ag > Cu > Au >> Rh > Ru for Metal-O-ZSM-5 clusters. Therefore, activation barriers based on transition state calculations showed that Ag-O-, Cu-O- and Au-O-ZSM-5 clusters (4, 5, and 9 kcal/mol, respectively) are more active than all the other clusters for C-H bond activation of methane. (C) 2011 Elsevier B. V. All rights reserved.eninfo:eu-repo/semantics/closedAccessDftMethaneC-H Bond ActivationScreening Of Catalytic ActivityMetalMetal-OxygenZsm-5MfiConference Object1711Q1Q15259WOS:000293276700007