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) | ||||||||
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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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