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Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces

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. http://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)
Related URLs:
URLURL TypeDescription
http://www.acs.org/content/acs/en/meetings/spring-2016.htmlOrganizationConference Website
ORCID:
AuthorORCID
Goddard, William0000-0003-0097-5716
Cheng, Tao0000-0003-4830-177X
Xiao, Hai0000-0001-9399-1584
Additional Information:© 2016 American Chemical Society.
Group:JCAP
Record Number:CaltechAUTHORS:20160331-093542250
Persistent URL:http://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:22 Mar 2019 23:07

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