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

Fellah M. F., ÖNAL I.

CATALYSIS TODAY, vol.171, no.1, pp.52-59, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 171 Issue: 1
  • Publication Date: 2011
  • Doi Number: 10.1016/j.cattod.2011.04.001
  • Journal Name: CATALYSIS TODAY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.52-59
  • Keywords: DFT, Methane, C-H bond activation, Screening of catalytic activity, Metal, Metal-oxygen, ZSM-5, MFI, ION-EXCHANGED ZEOLITES, PHENOL OXIDATION, N2O, DECOMPOSITION, BENZENE, DFT, NO, FE, ISOMERIZATION, ADSORPTION
  • Middle East Technical University Affiliated: Yes


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.