(399f) Hydrogen Production From Carbohydrates by Reactive Dynamics with the Reactive Force Field

Production of hydrogen from renewable carbohydrates is considered an effective approach to mitigating the environmental problems caused by CO2 emissions from fossil fuels. However, recent studies on hydrogen production from reforming liquid phase carbohydrates were performed relatively high pressures and temperatures with a high loading of novel metal particles. On the other hand, the reactivity of catalysts and their selectivity have room to improve and there is a lack of understanding on the interactions between catalyst particles and their support materials, particularly on the interfacial catalytic reactions on transition metal surfaces (e.g., Pt).

In this work, chemical reactions for hydrogen production from methanol and glucose aqueous solutions were studied by using the reactive dynamics (RD) with reactive force field (ReaxFF). We carried out a number of RD simulations with ReaxFF for reactive systems in the bulk and in the presence of Pt catalyst surfaces over a wide range of temperature and pressure. Preliminary results showed that in the bulk reactive systems, hydrogen production rate increases with reaction temperature and that pressure has less effect on hydrogen production rate than temperature. In the presence of Pt catalysts, the temperature at which hydrogen is produced is decreased and Pt[100] surface seems to be more active than Pt[111] surface for hydrogen production from carbohydrates. In addition, we compared some of simulation results with hydrogen production from methanol-water aqueous solution on Pt/TiO2.