Abstract
Glycerol, a major by-product of biodiesel production, is usually involved in reactions of low selectivity. Recently, it has been reported that new reaction of glycerol ammoxidation on vanadium antimonate led to very promising results in terms of conversion and selectivity to acrylonitrile, a valuable monomer for the chemical industry. Therefore, in this work we performed theoretical calculations based on the density functional theory (DFT), in order to study glycerol and ammonia interactions on the cation-deficient VSbO4(110) surface. Our results show that glycerol and ammonia interactions on Brønsted acid sites are rather weak, reaching adsorption energy values of −0.72eV and −0.67eV, respectively. However, the interactions of those molecules on Lewis acid sites are more favorable. Glycerol adsorption mainly involves V sites (−2.83eV); while the most stable interaction of ammonia (−2.08eV) leads to a new NSb bond, suggesting the participation of Sb sites in CN bonds formation.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.