Jin Yang, Paul J. Dauenhauer and Ashwin Ramasubramaniam The role of water in the adsorption of oxygenated aromatics on Pt and Pd Journal of Computational Chemistry 34
Conversion of biomass into useful aromatic chemicals in the aqueous phase requires an understanding of the fundamental catalytic chemistry of intermediate aromatic oxygenates on catalyst surfaces. Density functional theory calculations are used to elucidate the interaction between phloroglucinol and common hydrogenation catalysts, Pt and Pd. The importance of aqueous solvent effects on adsorption energies is quantified and shown to lead an to appreciable decrease in the binding between the molecule and the catalyst.
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