Final Report Summary - BIO2CHEM-D (Biomass to chemicals: Catalysis design from first principles for a sustainable chemical industry)
The Bio2chem-d project has been devoted to the application of theoretical atomistic methods based on Density Functional Theory to the investigation of transformations devoted to the transformation of biomass molecules into chemical building blocks (platform molecules). The methodogies, which were well established for small molecules and simple reactions, have thus been extended to medium size molecules and complex reaction networks. To this end we have obtained the following goals. First, the interaction of molecules with surfaces, particularly metals, requires the introduction of dispersion forces, we have developed a new set of parameters that are stable, robust and cheap and can provide better accuracy in the calculations. We have extended scaling relationships to multivariable problems for metals and metal oxides indicating that it is possible to employ all the functionalities that can be retrieved by scaling relationships even for complex molecules. Third, we have summarized into building blocks the water/metal and water oxide interactions as both are crucial since biomass molecules come with a large fraction of water. Fourth, we have developed a model to introduce water (more generally solvents) in periodic boundary conditions calculations in a simple, yet effective manner. Fifth, as the reaction networks are intricate we have developed a Kinetic Monte Carlo code that can help identifying the main reaction paths. Finally, we have developed a database ioChem-BD where all the relevant chemical reaction paths will be stored.