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


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

Views: 222
Created: 25th Jan 2023 at 08:46
Last updated: 25th Jan 2023 at 08:46

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