Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Abstract:

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a set of molecules with experimentally determined catalytic activities. Weak chemisorption is found for only negatively charged catalysts, and a strong correlation is observed between the computed electron affinities and experimental catalytic activities for a range of B- and B,N-doped polyaromatic hydrocarbons. The electron affinity is put forward as a simple activity descriptor of charged (activated) catalysts on an electrode.

SEEK ID: https://publications.h-its.org/publications/1568

DOI: 10.1021/acs.jpclett.2c03481

Projects: Computational Carbon Chemistry

Publication type: Journal

Journal: The Journal of Physical Chemistry Letters

Citation: J. Phys. Chem. Lett. 14(2):476-480

Date Published: 19th Jan 2023

Registered Mode: by DOI

Authors: Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn’ova

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Citation
Ehlert, C., Piras, A., Schleicher, J., & Gryn’ova, G. (2023). Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor. In The Journal of Physical Chemistry Letters (Vol. 14, Issue 2, pp. 476–480). American Chemical Society (ACS). https://doi.org/10.1021/acs.jpclett.2c03481
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Created: 25th Jan 2023 at 08:46

Last updated: 25th Jan 2023 at 08:46

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