(664a) Enhancing the Specific Activity of Metal Oxides Using Transition-Metal Dopants
The HDO reaction mechanism on Ru/RuOx shows a synergistic effect between metallic sites and oxide sites for the conversion of furfuryl alcohol to 2-methylfuran. Although this bifunctional catalyst is initially very active and selective for this reaction, the vacancy formation via OH removal is too facile on RuO2, causing its rapid reduction that deactivates the catalyst. In this work, we promote the HDO activity and selectivity of less reducible metal oxides using transition metal dopants. We model the metal/metal oxide system using Density Functional Theory (DFT) and Microkinetic Modelling (MKM) and obtain qualitative agreement with experimental reactor data. We find that the dopant has a significant effect on the relative stability and hydroxylation degree of different facets, which in turn influences their reactivity.