Issue 12, 2011
From the journal:

Energy & Environmental Science

Quantum-mechanics-based design principles for solid oxidefuel cell cathode materials†

Michele Pavone,‡a   Andrew M. Ritzmannb  and  Emily A. Carter*acd  

* Corresponding authors

a Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, USA

b Department of Chemical and Biological Engineering, Princeton University, Princeton, NJ, USA

c Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ, USA

d Gerhard R. Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ, USA
E-mail: eac@princeton.edu
Fax: +1 609 258 5877

Abstract

Low oxide ion conductivity in perovskite-type transition metal oxides is one of the major problems with solid oxide fuel cells (SOFCs). Here, simple quantum mechanical analyses of LaMO3 (M = Cr, Mn, Fe, Co) materials provide new insights into what drives the relative ease of formation of oxygen vacancies, which is a prerequisite for and predictor of oxide ion bulk diffusion. From our results, we derive design principles based on easily measurable or computable properties to improve SOFC cathode materials.

Graphical abstract: Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

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Article information

DOI
https://doi.org/10.1039/C1EE02377B
Article type
Communication
Submitted
15 Aug 2011
Accepted
28 Sep 2011
First published
17 Oct 2011

Energy Environ. Sci., 2011,4, 4933-4937

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Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials

M. Pavone, A. M. Ritzmann and E. A. Carter, Energy Environ. Sci., 2011, 4, 4933 DOI: 10.1039/C1EE02377B

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