A density functional theory study of C-H bond activation of methane on a bridge site of M-O-M-ZSM-5 Clusters (M = Au, Ag, Fe and Cu)

Date

2011-02-01

Author

Kurnaz, Emine
Fellah, Mehmet Ferdi
Önal, Işık

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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 [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.

Subject Keywords

DFT, Methane, C-H bond activation, Metal dimer, ZSM-5

URI

https://hdl.handle.net/11511/31288

Journal

MICROPOROUS AND MESOPOROUS MATERIALS

DOI

https://doi.org/10.1016/j.micromeso.2010.09.028

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

E. Kurnaz, M. F. Fellah, and I. Önal, “A density functional theory study of C-H bond activation of methane on a bridge site of M-O-M-ZSM-5 Clusters (M = Au, Ag, Fe and Cu),” MICROPOROUS AND MESOPOROUS MATERIALS, pp. 68–74, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31288.