Bulletin of the American Physical Society
APS March Meeting 2010
Volume 55, Number 2
Monday–Friday, March 15–19, 2010; Portland, Oregon
Session K1: Poster Session II (2:00 pm - 5:00 pm)
Tuesday, March 16, 2010
Room: Exhibit CD
Abstract ID: BAPS.2010.MAR.K1.259
Abstract: K1.00259 : First-principles Simulation of Electrochemical Systems at Fixed Applied Voltage: Vibrational Stark Effect for CO on Platinum Electrodes
Preview Abstract Abstract
Chemisorbed molecules at a fuel-cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We calculate from first principles the dependence of vibrational frequencies as a function of the electrode voltage (the vibrational Stark effect) for chemisorbed CO molecules, finding excellent agreement with electrochemical spectroscopic experiments and resolving previous controversies. In the process, we develop a comprehensive electrochemical model to study quantum-mechanical systems as a function of the applied voltage.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.K1.259
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