(50e) Structure-Sensitive Catalytic Glycerol Oxidation on Late Transition Metals
AIChE Annual Meeting
Monday, November 16, 2020 - 8:45am to 9:00am
In this presentation, we share density functional theory (DFT) calculations of glycerol oxidation mechanisms to yield glyceraldehyde and dihydroxyacetone on transition metal catalysts. Our results show that the preference for C-H vs. O-H bond breaking varies between (111) and (100) crystal facets, suggesting the possibility of manipulating product selectivity based on catalyst structure. Moreover, we show that a recently-developed energy scaling model is valid for molecules even as complex as glycerol, enabling prediction of structure-sensitive reaction energetics on nano particle models with improved computational efficiency.3 We finally highlight the importance of considering the presence of adsorbed oxygen species in stabilizing glycerol adsorption and promoting the kinetics of dehydrogenation, as has been noted previously in the literature but not extensively studied for glycerol oxidation, and discuss implications for the design of catalysts targeting the selective formation of C3 products.
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