Multiscale Modeling of Molybdenum and Tungsten Carbide Catalysts for Sustainable Biomass Conversion

With limited fossil fuels as our primary energy source, it is crucial that we find cheaper and sustainable alternatives for meeting increasing energy demand. Biomass is identified as a renewable alternative to fossil fuels. However, converting biomass into useful chemicals is challenging. Transition metal carbides (TMCs) are promising catalysts to replace traditionally used precious metals like Platinum and Palladium for biomass conversion via hydrodeoxygenation (HDO) reaction. This thesis provides a unified, multiscale modeling of TMCs in HDO catalysis and provides rational TMC catalysts design strategies. The integration of theory, kinetics, and data science demonstrated here exemplifies how computational chemistry can guide the development of catalysts for renewable chemical transformations. Finally, this work also contributes towards realizing two crucial Sustainable Development Goals as set forward by the UN, linking abstract science to real-life societal goals that affect the lives of billions of people