Goddard, William Andrew (2019) Reaction mechanisms and design of electrocatalysts: oxygen reduction reaction (ORR), CO_2 reduction reaction (CO_2RR), and oxygen evolution reaction (OER). In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-084157321
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Abstract
Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex electrocatalytic reactions. We will highlight some recent advances in such methodologies including: RexPoN new generation reactive force fields with polarization and universal nonbond interactions RexPoN embedded Quantum Mechanics for battery and electrocatalysis applications which we will illustrate with recent applications to the reaction mechanisms for electrocatalysis including: The oxygen redn. reaction (ORR) on metals and alloys The CO_2 redn. reaction on metals and alloys The oxygen evolution on metal oxides.
| Item Type: | Conference or Workshop Item (Paper) | ||||||
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| Additional Information: | © 2019 American Chemical Society. | ||||||
| Record Number: | CaltechAUTHORS:20190325-084157321 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20190325-084157321 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 94090 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 25 Mar 2019 15:47 | ||||||
| Last Modified: | 03 Oct 2019 21:00 |
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