Fellah, Mehmet FerdiOnal, Isik2025-05-102025-05-1020091300-05271303-613010.3906/kim-0809-242-s2.0-69549127678https://doi.org/10.3906/kim-0809-24https://search.trdizin.gov.tr/en/yayin/detay/91752/a-density-functional-theory-study-of-oxidation-of-benzene-to-phenol-by-dollarn2odollar-on-fe-and-co-zsm-5-clustershttps://hdl.handle.net/20.500.14720/20537Fellah, Mehmet Ferdi/0000-0001-6314-3365Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)(4)AlO4M] (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).eninfo:eu-repo/semantics/openAccessDftBenzene OxidationPhenolN2OFe-Zsm-5Co-Zsm-5Article333Q4Q333334591752WOS:000268452100003