| PHYS | Sunday, August 19, 2007 | ||
1:20 PM-5:15 PM BCEC -- 160C, Oral | |||
Computational Electrochemistry for New Energy | |||
| Electrocatalysis | |||
| Organizers: | Michel Dupuis Donald G. Truhlar | ||
| Presiding: | William F. Schneider | ||
| 1:20 PM | 76 | DFT studies of oxidation of C1 compounds on platinum surfaces Eckhard Spohr | |
| 2:00 PM | 77 | Electrocatalysis from first principles Matthew Neurock, Michael Janik | |
| 2:40 PM | 78 | Computational studies in electrocatalysis: Homogeneous catalysis of water oxidation using a Ru-based multielectron catalyst James T. Muckerman, Etsuko Fujita, Dmitry Polyansky, Koji Tanaka | |
| 3:20 PM | Intermission | ||
| 3:35 PM | 79 | Predicting mechanisms in electrocatalysis from adsorption bond strengths, and activation energies from electron affinities or ionization potentials of the reaction centers Alfred B. Anderson | |
| 4:15 PM | 80 | First-principles-based kinetic Monte Carlo simulations of water-gas shift reaction on copper and platinum surfaces Donghai Mei | |
| 4:55 PM | 81 | Modeling sulfur electrochemical reactions for advanced batteries Adam Jara, Joseph Fritchman, Douglas S. Dudis, Alan T. Yeates | |
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Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007