1 research outputs found
Insight into Selectivity Differences of Glycerol Electro-Oxidation on Pt(111) and Ag(111)
Electro-oxidation is a way to utilize
glycerol, a byproduct
of
biodiesel production, to produce fuels and feedstock chemicals for
the chemical industry. A significant challenge is to get products
with high selectivity, so it is desirable to understand the glycerol
oxidation mechanisms in further detail. Using density functional theory
calculations, we investigated possible glycerol oxidation intermediates
on Pt(111) and Ag(111). We find that the different adsorption preferences
of the intermediates on Pt (adsorption via carbon atoms) and Ag (adsorption
via oxygen atoms) lead to different preferred reaction pathways, resulting
in different products. The reaction pathways on both surfaces involve
glyceraldehyde as a key intermediate; however, upon further oxidation,
Pt(111) preferentially produces glyceric acid (CH2OH–CHOH–COOH),
while on Ag(111) C–C bonds are broken, which leads to the production
of glycolaldehyde and formic acid (CH2OH–CHO and
HCOOH). These predictions agree well with the experimental outcome
of the electro-oxidation of glycerol on Pt and Ag surfaces. Our study
therefore provides useful insights for optimizing the selectivity
of glycerol oxidation and improving the utilization of glycerol