Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis

Exner, Kai, S.

doi:10.1002/elsa.202200014

Article / Chapter Wed Feb 8 2023 CC BY 4.0

published

Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis

The present application note summarizes an advanced methodology that allows for deriving potential-dependent volcano curves for energy storage and conversion processes. The conventional approach relies on the combination of density functional theory calculations and scaling relations for a single mechanistic pathway as well as a discussion of electrocatalytic activity by means of the potential-determining step, determined at the equilibrium potential of the reaction. Herein, it is illustrated how several reaction mechanisms can be factored into the volcano curve and how the rate-determining step based on the descriptor G_max(U) can be derived by a rigorous thermodynamic analysis of adsorption free energies fed by a data-inspired methodology.

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Date Issued:

08.02.2023

URN:

urn:nbn:de:hbz:465-20240418-090828-4

DOI:

10.1002/elsa.202200014

Language:

English

Type of Resource:

Text

Keywords:

data-driven approaches; descriptor-based analysis; electrocatalysis; potential-determining step; rate-determining step; volcano plot

Collection:

E-Publications

Subject categories of the Deutsche Nationalbibliografie:

540 Chemistry & allied sciences

Hosting institution:

Faculty of Chemistry, Anorganische Chemie

funding:

The publication of this article was supported by the Publication Fund of the University of Duisburg-Essen.

Kai S. Exner acknowledges funding from the Ministry of Culture and Science of the Federal State of North Rhine-Westphalia (NRW Return Grant, PI Exner). Kai S. Exner is associated with the CRC/ TRR247: “Heterogeneous Oxidation Catalysis in the Liquid Phase” (Project number 388390466-TRR 247), the RESOLV Cluster of Excellence, funded by the Deutsche Forschungsgemeinschaft under Germany's Excellence Strategy—EXC 2033 – 390677874 – RESOLV, and the Center for Nanointegration (CENIDE). This article is based upon the work from COST Action 18234, supported by COST (European Cooperation in Science and Technology).

Info on primary publication:

Exner, Kai S. (2024): Toward data‐ and mechanistic‐driven volcano plots in electrocatalysis. Electrochem Sci Adv., 4(2),e2200014. https://doi.org/10.1002/elsa.202200014

First published: 08 February 2023

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