Abstract
Density functional theory (DFT) calculations were carried out in a study of the mechanism of direct oxidation of methanol to formaldehyde by N 2O over an extra-framework species in ZSM-5 zeolite represented by a [(SiH 3) 4AlO 4(Fe) or (FeO)] cluster models. The major difference between these two sites is that in the case of the [Fe] 1+ site, a reaction is present that leads to the formation of the thermodynamically highly stable grafted OH and methoxy (OCH 3) species. Moreover, the vibrational frequencies for grafted species on the surface match well with the experimental values. The theoretical calculations achieved in this study obviously show that [Fe–O] 1+ site in Fe–ZSM-5 catalyst has a significant role on the catalytic oxidation of methanol to formaldehyde by N 2O.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
