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

Michele Pavone; Andrew M. Ritzmann; Emily A. Carter

doi:10.1039/c1ee02377b

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

Michele Pavone, Andrew M. Ritzmann, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

150 Scopus citations

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.

Original language	English (US)
Pages (from-to)	4933-4937
Number of pages	5
Journal	Energy and Environmental Science
Volume	4
Issue number	12
DOIs	https://doi.org/10.1039/c1ee02377b
State	Published - Dec 2011

All Science Journal Classification (ASJC) codes

Environmental Chemistry
Renewable Energy, Sustainability and the Environment
Nuclear Energy and Engineering
Pollution

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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.",

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AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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