This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal of the oxygen through hydrotreating represents one strategy for producing commodity chemicals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hydrodeoxygenation selectivities for transition metals that are consistent with those reported in the literature. Furthermore, the insights discussed in this paper present a framework for designing catalytic materials for facilitating these conversions efficiently.
Catalysis Letters, 2014, Vol 144, Issue 11, p. 1968-1972