H2 Production from reforming of alcohol molecules on bimetallic catalysts
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abstract
The production of hydrogen for use in fuel cells can be achieved by selective reforming of oxygenates, which may be derived from renewable biomass and offer advantages such as low toxicity, low reactivity and compatibility with the current infrastructure for transportation and storage. In this study, the reactions of oxygenates, such as ethylene glycol, glycerol and ethanol, were investigated on 3d-Pt(111) bimetallic surfaces using experimental and theoretical techniques. The experimentally measured reforming activity was correlated with the d-band center of the bimetallic surfaces from Density Functional Theory (DFT) modeling and displayed a linear trend for both ethylene glycol and ethanol. The reforming activity increased as the surface d-band center moved closer to the Fermi level, opposite to the trend previously observed for hydrogenation reactions. The modeling results indicate that the binding energy of ethanol should increase as the d-band center of the bimetallic surface moves closer to the Fermi level, which can be achieved by choosing 3d metals from the left side of the periodic table as the surface monolayer. The combined DFT modeling and experimental results enabled us to predict bimetallic formulations with enhanced reforming activity. Furthermore, the stability of the 3d-Pt(111) surfaces in oxygen-containing environment was also investigated to understand the possible bimetallic structures during reforming reactions. Overall, the correlation of activity and stability with the d-band center allows us to predict other potential bimetallic catalysts based on the d-band center values in previous calculations.
