Published March 2016
| public
Conference Paper
Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces
- Creators
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Goddard, William
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Cheng, Tao
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Xiao, Hai
Chicago
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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.
Additional Information
© 2016 American Chemical Society.Additional details
- Eprint ID
- 65796
- Resolver ID
- CaltechAUTHORS:20160331-093542250
- Created
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2016-03-31Created from EPrint's datestamp field
- Updated
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2019-10-03Created from EPrint's last_modified field
- Caltech groups
- JCAP