(478e) Analysis of Reaction Pathways for Ethanol Partial Oxidation On Platinum

Processing
of biomass-derived oxygenates, such as ethanol, glycerol, and bio-oil, has
tremendous potential to generate H₂ fuel with no net CO₂
emissions, providing a clean, renewable, and sustainable fuel source. While
extensive experimental research has been carried out on oxygenates reforming,
there still lacks a comprehensive understanding of the underlying surface
kinetics on an elementary reaction level due to the complexity of reforming
chemistry for such large molecular systems. In this work, we will discuss the
development of a comprehensive and predictive microkinetic model for catalytic partial
oxidation and reforming of ethanol on Pt, utilizing a combination of
semi-empirical and first-principles methods as well as experiments to estimate the
kinetic parameters for species and elementary reactions. Validation of the
microkinetic model against experimental data and analysis of reaction pathways
will be presented, along with the approaches for extension of this work to
model larger oxygenates.