P-Tu-BRC-35 Fast Prediction of Polyols Reactivity at Metallic Surfaces

Tuesday, June 4, 2013
Ballroom C (Galt House Hotel)
Jeremie Zaffran, Carine Michel, Françoise Delbecq and Philippe Sautet, ENSL-CNRS/Université de Lyon, France.
Due to their complexity, the transition states energies of biomass molecules are hardly reachable using pure ab initio tools. We developed a systematic method based on Bronsted-Evans-Polanyi (BEP) type relationships for simple alcohols on transition metals to deduce directly the polyols reactivity (such as  glycerol) at a minimal cost.

Extended Abstracts: