Dequan Xiao
University of New Haven, USA
Title: Exploring the Mildest Thermodynamic Conditions for the Inverse Design of Hydrogenation Catalysts
Biography
Biography: Dequan Xiao
Abstract
Designing green catalysts is the key for the development of next-generation technologies to convert biomass molecules into liquid fuels or other value-added chemicals. Recently, a few hydrogenation catalysts have been developed to effectively drive biomass conversions. However, designing hydrogenation catalysts that can work under mild conditions such as low pressure, low temperature, and green solvent remains a challenge. To provide the insights for designing greener hydrogenation catalysts, we explored the thermodynamics conditions (e.g., temperature, pressure, and solvents) for various hydrogenation or hydrogenolysis reaction based on biomass model compounds, by combining the ab initio quantum chemistry calculations and experimental explorations. Our results show that thermodynamically it is indeed possible to design greener catalysts (e.g., robust and economic catalysts that work under mild conditions) for converting biomass molecules into value-added chemicals. In addition, we showed that optimal hydrogenation catalysts could be sought under the guidance of inverse design methods.
