Turkish Journal of Chemistry
Abstract
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N_2O on relaxed [(SiH_3)_4AlO_4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formation step is the rate-limiting step for both clusters and Co-ZSM-5 surface has a lower activation barrier than the Fe-ZSM-5 surface (i.e. 35.82 kcal/mol vs. 45.59 kcal/mol, respectively).
DOI
10.3906/kim-0809-24
Keywords
DFT, benzene oxidation, phenol, N_2O, Fe-ZSM-5, Co-ZSM-5.
First Page
333
Last Page
345
Recommended Citation
FELLAH, M. F, & ÖNAL, I (2009). A density functional theory study of oxidation of benzene to phenol by N_2O on Fe- and Co-ZSM-5 clusters. Turkish Journal of Chemistry 33 (3): 333-345. https://doi.org/10.3906/kim-0809-24
