Solid oxide fuel cells (SOFC) extract energy from fuels electrochemically, and offer a clean, low-emission, quiet, reliable, fuel adaptable, and highly efficient way to obtain power.  SOFC cathodes are typically perovskites that enable practical electrocatalysis of O2 gas to O2- in a solid state.  However, these cathodes require higher temperatures than desirable and there is a strong interest in developing cost-effective cathode materials that operate efficiently at lower temperatures.  Ab-initio prediction of catalytic properties would enhance our ability to design low-temperature SOFC cathodes and such predictions may be realized soon.  This talk will discuss ab-initio modeling of perovskites for SOFC cathodes.  I will first demonstrate that ab-initio modeling is capable of predicting, and providing new understanding of, complex perovskite bulk defect chemistry in such widely used materials as (La,Sr)MnO3.  I will then demonstrate that key ab-initio energetics and electronic structure properties can be used as catalytic descriptors, similar to low-temperature metal catalysts used for oxygen reduction.  Finally, I will discuss limited but encouraging success in ab-initio based modeling of the explicit catalytic processes on select systems to predict overpotential vs. temperature and current.  These recent successes open a door to allow design of more active SOFC cathode catalysts guided by ab-initio methods.

Molecular scale understanding and design of solid oxide fuel cell cathodes

246th National Meeting (2013)

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