Issue 10, 2011
From the journal:

Energy & Environmental Science

Prediction of solid oxidefuel cell cathode activity with first-principles descriptors†

Yueh-Lin Lee,a   Jesper Kleis,b   Jan Rossmeisl,b   Yang Shao-Hornc  and  Dane Morgan*a  

* Corresponding authors

a Department of Materials Science and Engineering, 1509 University Avenue, Madison, Wisconsin, USA
E-mail: ddmorgan@wisc.edu
Fax: +1 608-262-8353
Tel: +1 608-265-5879

b Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Lyngby, Denmark

c Department of Mechanical Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts, USA

Abstract

In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygenp-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

Graphical abstract: Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

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Article information

DOI
https://doi.org/10.1039/C1EE02032C
Article type
Communication
Submitted
27 Jun 2011
Accepted
08 Aug 2011
First published
24 Aug 2011

Energy Environ. Sci., 2011,4, 3966-3970

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Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

Y. Lee, J. Kleis, J. Rossmeisl, Y. Shao-Horn and D. Morgan, Energy Environ. Sci., 2011, 4, 3966 DOI: 10.1039/C1EE02032C

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