Goddard, William and Cheng, Tao and Xiao, Hai (2016) Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20160331-093542250
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Abstract
We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the redn. of O2 to H2O and the redn. of CO to orgs. on electrode surfaces. These calcns. include full explicit solvent, pH, and, electrode potentials and use metadynamics to obtain free energy barreires.
| Item Type: | Conference or Workshop Item (Paper) | ||||||||
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| Additional Information: | © 2016 American Chemical Society. | ||||||||
| Group: | JCAP | ||||||||
| Record Number: | CaltechAUTHORS:20160331-093542250 | ||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20160331-093542250 | ||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||
| ID Code: | 65796 | ||||||||
| Collection: | CaltechAUTHORS | ||||||||
| Deposited By: | Tony Diaz | ||||||||
| Deposited On: | 31 Mar 2016 17:46 | ||||||||
| Last Modified: | 03 Oct 2019 09:50 |
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