| 초록 |
Ethylene glycol (EG) conversion is relevant for hydrogen and syngas production. Platinum is the most effective catalyst for this process due to its synergistic features of high dehydrogenation and high selectivity to C–C bond scission activities; however, it is capital intensive. The use of bimetallic catalysts for biomass feedstock refining is an intelligent technique because the interaction between metals can alter the surface properties of the catalyst, resulting in enhanced catalytic activity, selectivity to the targeted products, and stability in the presence of biomass-derived impurities and harsher reaction conditions. In this study, we investigated the mechanism of EG decomposition for hydrogen production on Pt (111) and Pt3Sc (111) from first-principles calculations. We reported the various barriers and reaction energies by exploring all the 63 elementary reactions involved in the process. Further, our results showed that Pt3Sc (111) outperformed Pt (111) in terms of the MEP activation barriers. |
