(214f) Density Functional Theory Studies of Hybrid Production of Biorenewable Aromatic Feedstocks

Yang, J., University of Massachusetts Amherst
Ramasubramaniam, A., University of Massachusetts Amherst
Dauenhauer, P., University of Massachusetts Amherst

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.