A Caltech Library Service

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.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


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 Website
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:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94093
Deposited By: Tony Diaz
Deposited On:25 Mar 2019 15:57
Last Modified:03 Oct 2019 21:00

Repository Staff Only: item control page