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Computational methods for the determination of electrocatalytic mechanisms

Nielsen, Robert and Huang, Yufeng and Ping, Yuan and Goddard, William A. (2019) Computational methods for the determination of electrocatalytic mechanisms. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-084905992

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Abstract

In order to elucidate detailed mechanisms of reactions on electrode surfaces and identify compn.-activity relationships, we have employed quantum mechanics-based atomistic models including transition states, solvation and controlledelectrochem. potential simulations. We have lately detd. mechanisms for the redn. of protons on various sites on MoS_2 and for water oxidn. on IrO_2 facets. Using such reactions and benchmarking studies as illustrations, we will discuss the consequences of tech. choices required by these simulations: e.g. d. functionals, continuum solvation models, explicit solvation, the chem. potential of electrons and protons relative to vacuum.


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, Robert0000-0002-7962-0186
Huang, Yufeng0000-0002-0373-2210
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190325-084905992
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190325-084905992
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94093
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:25 Mar 2019 15:57
Last Modified:03 Oct 2019 21:00

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