This MRSEC seed project has been focused in the area of "materials by design." Consistent with this theme, detailed electronic structure calculations employing density functional theory (DFT) have been carried out to study the interactions of oxygenated hydrocarbons (derived from ethanol) with Pt(111) and to explore whether Pt-based catalysts can be used to selectively cleave C-C bonds compared to C-O bonds. Specifically, selective cleavage of C-C bonds in oxygenated hydrocarbons would allow selective catalytic generation of H₂ compared to production of alkanes, thereby providing a route for generation of H₂ from renewable resources, such as carbohydrates. This concept has been demonstrated in our recent Nature paper. Indeed, the production of hydrogen from renewable resources is a major challenge as global energy generation moves towards a "hydrogen society".

The results from our DFT calculations indicate that it is, in fact, possible to selectively cleave C C bonds in oxygenated hydrocarbons on Pt surfaces, thereby making it possible to generate H₂ from the conversion with liquid water of biomass-derived oxygenated compounds at relatively low temperatures (e.g., 500 K). The results of these DFT calculations have been reported in two recent papers. A parallel experimental program has verified many of the predictions of our calculations. The discoveries made under this program are providing materials that will permit cost-efficient, practical production of pure hydrogen for energy production.