Turkish Journal of Chemistry
DOI
-
Abstract
C-H bond activation was studied by use of density functional theory (DFT) and ONIOM calculations as implemented in Gaussian 2003 at the B3LYP level utilising 6-31G* as the basis set for Si, Al, and Fe atoms and 3-21G** as the basis set for O and H atoms. Relative energy profiles were determined for pure silica modeled by a Si_7O_{21} cluster and Fe and Al doped silica clusters via coordinate driving calculations. The activation barriers for C-H bond activation of methane and ethane decrease with the substitution of Fe on the silica surface, which theoretically demonstrates a favorable effect of Fe substitution on that surface. The activation energy barriers of methane and ethane are substantially decreased from the approximate transition state values of 55.14 kcal/mol and 54.89 kcal/mol for pure silica cluster to 33.43 kcal/mol and 36.54 kcal/mol obtained for the approximate transition state for Fe substituted silica, respectively.
Keywords
C-H bond activation, methane, ethane, silica, Fe doping, Al doping, density functional theory, DFT, ONIOM
First Page
415
Last Page
426
Recommended Citation
FELLAH, MEHMET FERDİ and ÖNAL, IŞIK (2007) "Activation of Light Alkanes on Pure and Fe and Al Doped Silica Clusters: A Density Functional and ONIOM Study," Turkish Journal of Chemistry: Vol. 31: No. 5, Article 1. Available at: https://journals.tubitak.gov.tr/chem/vol31/iss5/1
