A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters

Authors : Mehmet Ferdi FELLAH, Işık ÖNAL

Pages : 333-345

Doi:10.3906/sag-1204-47

View : 18 | Download : 9

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Density functional theory insert ignore into journalissuearticles values(DFT); calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [insert ignore into journalissuearticles values(SiH3);4AlO4M] insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(i.e. 35.82 kcal/mol vs. 45.59 kcal/mol, respectively);.
Keywords : DFT, benzene oxidation, phenol, N2O, Fe ZSM 5, Co ZSM 5