Abstract
Density functional theory has been applied to the study of the interaction of the formate and acetate species with pure rhodium and bimetallic rhodium-tin model clusters. The calculated equilibrium parameters (optimized geometries, harmonic frequencies and atomic charges) suggest that the internal structure of the formate (and acetate) species is not influenced significantly, however, the metal-formate (and metal-acetate) bond is weakened in the presence of tin atoms. This effect is rationalized in terms of perturbation theory of orbital interaction. In light of our results, a possible explanation is given for the improved selectivity of a RnSn bimetallic catalyst for the hydrogenation of ethyl acetate to ethanol.
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.
