CSE Colloquium

ARGONNE NATIONAL LABORATORY

CHEMICAL SCIENCES AND ENGINEERING DIVISION

 

SPEAKER:         Professor Matthew Neurock

                             University of Virginia

 

TITLE:                 Electrocatalysis from First Principles

                            

TIME:                  11:00 am

                             (Refreshments will be available starting at 10:45 am in front lobby)

 

DATE:                 Monday, February 4, 2008   

 

PLACE:               Building 200, Auditorium

 

HOST:                 Chris Marshall

 

Abstract:  Electrocatalysis is controlled by the elementary reactions that occur at the interface between the electrode and the solution phase along with 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 specific location in solution or on the surface, and the surface potentials and electric fields that results as a function of the surface reactivity.  First principles based simulations of electrocatalysis tend to be limited due the size of the systems required to appropriately model the interfacial structure, and by the fact that ab initio methods are typically constant charge rather than constant potential systems.  We have developed a new approach by which we can begin to simulate the elementary pathways and kinetics for constant potential systems. The approach was used to simulate the electrocatalytic oxidation of methanol and formic acid and the electrocatalytic reduction of oxygen for direct alcohol fuel cells, as well as to identify promising new electrocatalytic materials for both the anode and the cathode.  In addition, we present a multiscale approach by which to connect the ab initio results to electrocatalytic kinetics.