P-Mo-1 DFT Study of Alkyl Adsorption and Solvation on Cu(111)

Monday, June 6, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Matthew M. Montemore, Mechanical Engineering, University of Colorado at Boulder, Boulder, CO and J. William Medlin, Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO
Alkyl adsorption and solvation on copper are important in the electrochemical reduction of CO2 to hydrocarbon fuels.  DFT calculations show that adsorption site preference depends on the number of carbons in the alkyl chain, the isomer, and coverage. The repulsion energy between adsorbed alkyls and hydrophilic coadsorbates increases approximately linearly.

Extended Abstracts:

See more of: Monday Poster Session: Energy & Fuels
See more of: Catalysis, Materials, and Reaction Engineering for Fuel Production/Utilization
<< Previous Abstract | Next Abstract >>