Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane
The growing demand for renewable and sustainable fuels, protagonists of an increasingly important research area due to the exhaustion of fossil resources, has oriented our investigation towards the computational mechanistic analysis of the catalytic hydrodeoxygenation (HDO) reaction of isoeugenol. Having the most com mon functional groups, the isoeugenol molecule is actually considered as an experimental and computational model for typical species of biomass origin. The reported computational investigation outlines the energy bar riers and the intermediates along the path for the conversion of isoeugenol to propylcyclohexane through a direct deoxygenation mechanims, catalyzed by a subnano…
DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster
In a scenario of declining fossil resources and increasing demand for renewable and sustainable alternatives, biomass is the only source able to offer an easy and gradual transition in the use of current energy technologies based on the exploitation of carbon derivatives. Its conversion to liquid fuels has oriented our study towards the computational mechanistic analysis of the guaiacol catalytic hydrodeoxygenation, which is currently considered one of the most challenging routes for upgrading biomass-derived bio-oils. For this purpose, a subnanometric Pt10 platinum cluster was chosen as the catalyst model, with Pt as a computational reference element for catalytic hydrogenation, and guaiac…