Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces

Adam C. Lausche, Hanne Falsig, Anker D. Jensen, Felix Studt
Year of publication: 
Catalysis Letters

This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and se- lectivites of transition metal surfaces. Biomass and bio- mass-derived chemicals often contain large fractions of oxygenates. Removal of the oxygen through hydrotreating represents one strategy for producing commodity chemi- cals from these renewable materials. Using the model developed in this paper, we predict ethylene glycol hy- drodeoxygenation selectivities for transition metals that are consistent with those reported in the literature. Further- more, the insights discussed in this paper present a framework for designing catalytic materials for facilitating these conversions efficiently.

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