What quantum mechanics can tell us about optimizing solid oxide fuel cell materials

Research output: Contribution to journalConference articlepeer-review


Various observables that are key metrics for determining the usefulness of a fuel cell material can be accurately calculated from quantum mechanics. Here we focus on solid oxide fuel cell (SOFC) cathode materials, often considered the limiting factor in reducing the high operating temperatures of current SOFCs. Porous electrodes (Debra's favorite) can be readily synthesized for SOFCs such that gas transport is facile. If oxide ion diffusion and charge carrier transport could be enhanced, along with rapid dissociative adsorption of dioxygen on the cathode surface, lower temperatures could be used, which would facilitate wider deployment of these fuel cells for electricity production. Here we present results of key properties associated with two standard materials (LaSrMnO3 and LaSrCoO3), as well as possible variants, and a promising new cathode material (Sr2Fe1.5Mo0.5O6). These properties include oxide ion diffusivity and charge carrier transport, among others.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - 2011
Event241st ACS National Meeting and Exposition - Anaheim, CA, United States
Duration: Mar 27 2011Mar 31 2011

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


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