Abstract:Density functional theory and microkinetic reactor modeling
were
used to investigate the hydrodeoxygenation (HDO) mechanism of glycerol
on the oxygenated Mo2C catalyst surface to understand the
activity and product selectivity under practically relevant reaction
conditions. Reactor simulations with multiple active site models predicted
that a fully oxygenated surface with acid–base (OH,O) pairs
is active for glycerol dehydration and it can selectively cleave one
C–O bond to produce 3-hydroxypropanal (HPA). The… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.