The Oxidation of Alcohols over Various Catalyst Systems

1
The Oxidation of Alcohols over Various Catalyst
Systems
David Hibbitts Department of Chemical Engineering
University of Virginia
Research Goal Examine the mechanism of catalytic
alcohol oxidation. Payoff Extension of the
system to larger alcohols such as glycerol or HMF
for the conversion of biomass into biofuels and
chemical commodities.
Figure 1 Retained material in the ETG and MTG
processes

• Results
• Pd(111) is much more active than Au(111) for
  both the vapor and aqueous models.
• No pathways can be ruled out from a simple
  thermodynamic analysis.
• Transition states must be determined for each
  step of the pathway.
• Need to examine the activity of Au clusters.

Approach DFT calculations over both Pd(111) and
Au(111) structures using the VASP
code. Determine the binding modes and energies
with and without the presence of
water. Determine the optimum reaction pathways.