Search results for " Catalytic reactions mechanisms"

Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane

2022

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…