Electro-catalysis for H2O oxidation

Jones, Travis

doi:10.1007/978-3-031-17937-2_8

Local TagsRelease HistoryDetailsSummary

Electro-catalysis for H₂O oxidation

Jones, T. (2023). Electro-catalysis for H₂O oxidation. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering '21 (pp. 133-147). Cham: Springer. doi:10.1007/978-3-031-17937-2_8.

Item is Released

show all hide all

Basic

show hide

Item Permalink: https://hdl.handle.net/21.11116/0000-000D-448F-6 Version Permalink: https://hdl.handle.net/21.11116/0000-000D-4490-3

Genre: Conference Paper

Files

show Files

Locators

show

Creators

show

hide

Creators:
Jones, Travis¹, Author

Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023

Content

show

hide

Free keywords: -

Abstract: Electrocatalysts facilitate two fundamental processes – electron transfer and chemical bond formation/rupture – to convert renewable electrical energy into chemical fuels. Doing so requires the protons and electrons supplied by the oxygen evolution reaction. The reaction steps constituting the oxygen evolution reaction are assumed to result in an electrochemical mechanism qualitatively distinct from the purely chemical ones familiar from thermal catalysis. Such an electrocatalytic mechanism is often thought to be well-described by an exponential dependence of rate on applied overpotential, Tafel’s law, requiring the electrochemical bias to act directly on the reaction coordinate. The aim of the ECHO project has been to test this assumption for the oxygen evolution reaction by combining experimental efforts with density functional theory based modeling of the electrified solid/liquid interface for an important class of electrocatalysts, iridium (di)oxide. Leveraging the computing power of Hawk enabled the use of computational models with explicit solvent to compute realistic surface phase diagrams of IrO₂ and test its role on the kinetics of the oxygen evolution reaction on those surfaces under fixed bias and fixed charge conditions. The results suggest the oxygen evolution reaction is mediated by oxidative charge rather than the action of the electrochemical bias on the reaction coordinate.

Details

show

hide

Language(s): eng - English

Dates: Published Online: 2023-01-31

Publication Status: Published online

Pages: 15

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1007/978-3-031-17937-2_8

Degree: -

Event

show

hide

Title: International Conference on High Performance Computing in Science and Engineering

Place of Event: Stuttgart, Germany

Start-/End Date: 2021-01-01 - 2021-01-31

Legal Case

show

Project information

show

Source 1

show

hide

Title: High Performance Computing in Science and Engineering '21

Source Genre: Book

Creator(s):
Nagel, Wolfgang E., Editor
Kröner, Dietmar H., Editor
Resch, Michael M., Editor

Affiliations:
-

Publ. Info: Cham : Springer

Pages: 15 Volume / Issue: - Sequence Number: - Start / End Page: 133 - 147 Identifier: ISBN: 978-3-031-17937-2