SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 80: Poster Session VI: Poster to Mini-Symposium: Electrified solid-liquid interfaces I

O 80.6: Poster

Mittwoch, 3. März 2021, 13:30–15:30, P

Recent advancements in the development of screening approaches and descriptors for electrocatalytic processes — •Kai Exner — University Duisburg-Essen, Faculty of Chemistry, Theoretical Chemistry, Universitätsstraße 5, 45141 Essen, Germany — Cluster of Excellence RESOLV, Bochum, Germany

For the identification of electrocatalysts from databases, heuristic screening approaches have been established to categorize materials into active and inactive [1]. Most of these studies rely on the initial idea of Nørskov, Rossmeisl, and co-workers in that only the binding energies (thermodynamics) of potential reaction intermediates (RIs) within the electrocatalytic cycle are assessed. Recently, this thermodynamic picture was challenged, reporting that the optimum binding energy shifts from thermoneutral to weak bonding with increasing driving force [2]. This result, explained by an extension of the Sabatier principle for electrocatalytic reactions [3], has direct implications on the energetics of multiple-electron processes, such as the four-electron oxygen evolution reaction. There, the thermodynamic overpotential, commonly used as activity descriptor, has been replaced by a universal descriptor, Gmax(η), factoring overpotential and kinetic effects into the analysis [4]. The present contribution aims to provide an overview of the recent advancements in the application of heuristic screening approaches and descriptors for the hydrogen and oxygen evolution reactions.

[1] KSE, Adv. Funct. Mater. 2020, 30, 2005060. [2] KSE, Angew. Chem. Int. Ed. 2020, 59, 10236. [3] K.S. Exner, Curr. Opin. Electrochem. 2021, 26, 100673. [4] KSE, ACS Catal. 2020, 10, 12607.