Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as 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 chemisorptions are found only for negatively charged catalysts, and a strong correlation is observed between 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.

Citation: [Preprint]

Date Published: 14th Nov 2022

Registered Mode: by DOI

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

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Ehlert, C., Piras, A., Schleicher, J., & Gryn'ova, G. (2022). Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as Activity Descriptor. In []. American Chemical Society (ACS). https://doi.org/10.26434/chemrxiv-2022-6jm2g
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Created: 14th Nov 2022 at 08:40

Last updated: 14th Nov 2022 at 08:41

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