C-H bond activation of methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) clusters: A density functional theory study

Date

2011-08-10

Author

Fellah, Mehmet Ferdi
Önal, Işık

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Density 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.

Subject Keywords

DFT, Methane, C-H bond activation, Screening of catalytic activity, Metal, Metal-oxygen, ZSM-5, MFI

URI

https://hdl.handle.net/11511/32226

Journal

CATALYSIS TODAY

DOI

https://doi.org/10.1016/j.cattod.2011.04.001

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

M. F. Fellah and I. Önal, “C-H bond activation of methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) clusters: A density functional theory study,” CATALYSIS TODAY, pp. 52–59, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32226.