Glycerol is a major byproduct of biodiesel production and is considered as one of the top twelve building block chemicals that can be derived from biomass. For highly oxygenated chemicals, such as glycerol, the selective hydrodeoxygenation (HDO) without C-C cleavage is one of the desired reactions to convert glycerol into value-added chemicals. According to surface science research, Cu modified molybdenum carbide (Mo2C) is a potential non-precious metal catalyst for the selective cleavage of C-O bonds. Specifically, Cu reduces the oxophilicity of Mo2C so that the number of C-O cleavages is controlled according to the Cu coverage. We performed DFT calculations and developed microkinetic models for the HDO of glycerol over various Cu modified Mo2C catalyst models to explain the different activity of Mo2C and Cu sites and Mo2C-Cu interface sites under ultrahigh vacuum conditions. Under more practical reactor conditions, oxygen is predicted to poison the Mo2C sites and the activity of the catalyst should be low for C-O bond cleavage. However, experimental studies observe stable HDO performance and significant C-O bond scission activity. Recent DFT calculations are only able to explain these observations when considering various active sites on the Cu/Mo2C catalyst, highlighting general challenges in bridging surface science studies with reactor studies.

Computational investigation of the hydrodeoxygenation of glycerol on Cu/Mo2C catalysts

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.