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

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

Ehlert, Christopher
•
Piras, Anna
•
Schleicher, Juliette  
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January 10, 2023
The Journal of Physical Chemistry Letters

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.

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Type
research article
DOI
10.1021/acs.jpclett.2c03481
Web of Science ID

WOS:000916843000001

Author(s)
Ehlert, Christopher
Piras, Anna
Schleicher, Juliette  
Gryn'ova, Ganna  
Date Issued

2023-01-10

Publisher

AMER CHEMICAL SOC

Published in
The Journal of Physical Chemistry Letters
Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

doped graphene

•

free electrocatalysts

•

efficient electrocatalysis

•

carbon nanotubes

•

basis-sets

•

mechanisms

•

nanosheets

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
February 13, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/194783
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