First-principles simulation of electrochemical systems

Wednesday, December 10, 2008 - 2:20pm - 3:00pm
EE/CS 3-180
Eric Cances (CERMICS)
Understanding the electrical response of electrochemical convertors, such as fuel cells or batteries, involves elucidating the effect of the macroscopic voltage on the microscopic charge distribution at the electrode-electrolyte interface.

I will present a quantum/classical model which couples a quantum molecular description of the electrode-electrolyte interface with a polarizable-continuum representation of the long-range effects of the ionic solvent. I will mainly focus on the mathematical and numerical aspects. In the last part of my talk, I will present numerical calculations of the vibrational Stark effect for chemisorbed CO, which demonstrate the efficiency of this approach. This is a joint work with I. Dabo, Y. Li and N. Marzari.
MSC Code: