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research article

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

Ahmad, Ehsan A.
•
Tileli, Vasiliki  
•
Kramer, Denis
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2015
Journal of Physical Chemistry C

Catalytic activity of perovskites for oxygen reduction (ORR) was recently correlated with bulk d-electron occupancy of the transition metal. We expand on the resultant model, which successfully reproduces the high activity of LaMnO3 relative to other perovskites, by addressing catalyst surface morphology as an important aspect of the optimal ORR catalyst. The nature of reaction sites on low index surfaces of orthorhombic (Pnma) LaMnO3 is established from First Principles. The adsorption of O2 is markedly influenced by local geometry and strong electron correlation. Only one of the six reactions sites that result from experimentally confirmed symmetry-breaking Jahn-Teller distortions is found to bind O2 with an intermediate binding energy while facilitating the formation of superoxide, an important ORR intermediate in alkaline media. As demonstrated here for LaMnO3, rational design of the catalyst morphology to promote specific active sites is a highly effective optimization strategy for advanced functional ORR catalysts. © 2015 American Chemical Society.

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Type
research article
DOI
10.1021/acs.jpcc.5b05460
Author(s)
Ahmad, Ehsan A.
Tileli, Vasiliki  
Kramer, Denis
Mallia, Giuseppe
Stoerzinger, Kelsey A.
Shao-Horn, Yang
Kucernak, Anthony R.
Harrison, Nicholas M.
Date Issued

2015

Published in
Journal of Physical Chemistry C
Volume

119

Issue

29

Start page

16804

End page

16810

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
INE  
Available on Infoscience
April 22, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/125827
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