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Atomistic level mechanisms for CO₂ reduction, O₂ reduction, N₂ reduction, O₂ Evolution, and H₂ evolution from quantum mechanics

Goddard, William Andrew (2020) Atomistic level mechanisms for CO₂ reduction, O₂ reduction, N₂ reduction, O₂ Evolution, and H₂ evolution from quantum mechanics. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-083752578

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Abstract

There are great challenges in developing selective and active heterogeneous catalysts to split water (O₂ Evolution and H₂ evolution), reduce CO₂ to oxyhydrocarbons, reduce N₂ to NH₃, and to reduce O₂ to H₂O (H₂ fuel cells). We have used Quantum Mechanics (QM) to det. the atomistic level mechanisms for these heterogenous catalysts, which we validated by predicting the kinetics and comparing to exptl. turn-over-frequency (TOF). In some cases we have been able to use the mechanism to suggest improvements. We will summarize recent progress.


Item Type:Conference or Workshop Item (Paper)
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https://www.acs.org/content/acs/en/meetings/national-meeting.htmlOrganizationConference Website
ORCID:
AuthorORCID
Goddard, William Andrew0000-0003-0097-5716
Additional Information:© 2020 American Chemical Society.
Record Number:CaltechAUTHORS:20200219-083752578
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200219-083752578
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101364
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Feb 2020 17:41
Last Modified:19 Feb 2020 17:41

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