Density Functional Theory Studies of Hybrid Production of Biorenewable Aromatic Feedstocks

Biomass has potential as a renewable and sustainable source for several major basic feedstocks for the chemical industry. Unlike conventional catalysts, biological catalysts exhibit the ability to selectively manipulate functional groups from a mix of highly oxygenated polymers typically found in biomass derivatives. Conversely, thermochemical processes are typically several orders of magnitude faster than biological processes. Therefore, an important technical barrier to developing a viable basic feedstock process will be understanding the optimum combination of biological and thermochemical reaction steps. We present density functional theory (DFT) studies of surface interactions of selected biomass-derived multifunctional, oxygenated aromatic compounds on Pt (111) surfaces and on supported Pt nanoclusters. Transition states and energy barriers for hydrogenation of these compounds are computed using the nudged-elastic band method. In conjunction with first principles statistical mechanics methods, these data are used to develop a microkinetic model and compared with existing experimental data.