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.