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, cilt.171, sa.1, ss.52-59, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 171 Konu: 1
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.cattod.2011.04.001
  • Sayfa Sayıları: ss.52-59


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.