Abstract
A combined bond-valence and periodic DFT study was carried out to interpret the nature of the d electrons in the active sites of the MoVTeNbO composite oxide catalyst (M1 phase). On investigating all the possible distribution of the coupled d electrons and oxygen vacancies, the most efficient combination of M-M-Te (M = Mo or V) active sites for propane selective oxidation has been argued. Besides, MoO6 octahedra primarily stabilizes the crystal structure of M1 phase by attaining strong covalent Mo–O bonding in the equatorial plane, while VO6 octahedra plays a minor role. Nb species that has been considered to stabilize the M1 phase was found to have mainly ionic inter-actions with the framework and act as a structure-directing agent in forming the pentagonal channels in the M1 phase.
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.
