Toward the elucidation and design of methanol electrooxidation catalysts from first principles

I&EC 115

Christopher D. Taylor, Department of Chemical Engineering, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904-4704, Michael Janik, Department of Chemical Engineering, Pennsylvania State University, 104 Fenske Lab, University Park, PA 16802, and Matthew Neurock, mn4n@virginia.edu, Department of Chemical Engineering and Department of Chemistry, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904-4741.
Electrocatalysis is controlled by the elementary reactions that occur at the interface between the electrode and the solution phase and require an accurate accounting of the electrochemical potential that results across this interface. Elucidating the electrochemical behavior at this interface, however, presents a considerable challenge due to complexity of the surface chemistry, the explicit atomic and molecular structure of the solution phase at the interface, the presence and formation different ions and their positions, and the applied surface potentials that results as a function of the surface reactivity. First principles simulation of electrocatalysis tends to be limited by the fact that ab initio methods simulate constant charge systems rather than constant potential systems. We have developed a novel approach by which we can begin to model constant potential systems. The approach is used here to screen different bimetallic as well as ternary alloy systems in an attempt to identify potential catalysts for the electrocatalytic oxidation of methanol for use in direct methanol fuel cells.

 

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
1:30 PM-5:00 PM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006