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Bonding, mechanism and kinetics of water oxidation over oxide catalysts

Nielsen, Robert J. and Goddard, William A. (2019) Bonding, mechanism and kinetics of water oxidation over oxide catalysts. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-095812526

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Abstract

We have used quantum mech. models to elucidate the mechanisms by which leading heterogeneous and mol. electrocatalysts facilitate the chem. conversions required for the oxidn. of water and redn. of protons and CO_2. For the oxidn. of water to dioxygen over acid-stable IrO_2, fixed-electrochem.-potential simulations including solvation and transition states predict the chem. evolution of the solid-electrolyte interface as a function of potential. The activation barriers for reactions of surface oxo and hydroxo groups with each other and with water are discussed, and compared to mechanisms over other catalysts. Microkinetic models populated by potential-dependent rate and equil. consts. enable comparisons to exptl. Tafel plots.


Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription
https://www.acs.org/content/acs/en/meetings/national-meeting.htmlOrganizationConference Website
ORCID:
AuthorORCID
Nielsen, Robert J.0000-0002-7962-0186
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190325-095812526
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190325-095812526
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94110
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:25 Mar 2019 17:14
Last Modified:03 Oct 2019 21:00

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