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Biomass to chemicals: Catalysis design from first principles for a sustainable chemical industry (BIO2CHEM-D)
Date du début: 1 oct. 2010, Date de fin: 30 sept. 2015 PROJET  TERMINÉ 

The use of renewable feedstocks by the chemical industry is fundamental due to both the depletion of fossilresources and the increasing pressure of environmental concerns. Biomass can act as a sustainable source oforganic industrial chemicals; however, the establishment of a renewable chemical industry that iseconomically competitive with the present oil-based one requires the development of new processes toconvert biomass-derived compounds into useful industrial materials following the principles of greenchemistry. To achieve these goals, developments in several fields including heterogeneous catalysis areneeded. One of the ways to accelerate the discovery of new potentially active, selective and stable catalysts isthe massive use of computational chemistry. Recent advances have demonstrated that Density FunctionalTheory coupled to ab initio thermodynamics, transition state theory and microkinetic analysis can provide afull view of the catalytic phenomena.The aim of the present project is thus to employ these well-tested computational techniques to thedevelopment of a theoretical framework that can accelerate the identification of new catalysts for theconversion of biomass derived target compounds into useful chemicals. Since compared to petroleum-basedmaterials-biomass derived ones are multifuncionalized, the search for new catalytic materials and processeshas a strong requirement in the selectivity of the chemical transformations. The main challenges in theproject are related to the high functionalization of the molecules, their liquid nature and the large number ofpotentially competitive reaction paths. The requirements of specificity and selectivity in the chemicaltransformations while keeping a reasonably flexible framework constitute a major objective. The work willbe divided in three main work packages, one devoted to the properties of small molecules or fragmentscontaining a single functional group; the second addresses competition in multiple functionalized molecules;and third is dedicated to the specific transformations of two molecules that have already been identified aspotential platform generators. The goal is to identify suitable candidates that could be synthetized and testedin the Institute facilities.