Rational design of heterogeneous catalysts for biomass conversion - Inputs from computational chemistry

The ever-growing development of biomass-based chemicals calls for a better understanding of the specificities of the corresponding catalytic processes. In this quest, ab initio modeling is a corner-stone that has proven its ability to rationalize the observed trends and then to propose novel catalysts design. Focusing on supported metal catalysts, we show that computational studies started a decade ago with alcohols and small polyols transformation, focusing on activity but also selectivity. Little by little, their scope has been extended to a variety of cellulosic-based chemicals such as levulinic acid or furanic molecules. During the last two years, it has also started to embrace lignin-derived chemicals, such as anisole, guaiacol, etc. Parallel to this scope expansion, the available methodologies have also progressed, triggered by the intrinsic difficulties of modeling biomass valorisation. In particular, improving the inclusion of the water solvent has drawn several groups to propose novel approaches.