EAGER: An Effect of Disorder on Stablity and Performance of Promising Perovskite materials for Energy Conversion

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The goals of this NSF grant are to achieve first principles understanding of the structural disorder and basic physical and chemical properties of novel, advanced perovskite crystalline materials based on the Ba-Sr-Co-Fe-O (BSCF) system, advance the understanding of the role of point defects in such materials, including Frenkel and Shottky disorders and substitutions in cation sublattice, and determine the effect of the introduced disorder on the stability and performance of the material.The results of this research are expected to reveal the fundamental understanding of the structure-property-function relationship in BSCF perovskite materials for many immediate energy applications and to open up vastly new venues in energy storage and conversion. The obtained conclusions are expected to provide specific recommendations for both scientists and engineers on the modification of existing materials and the design of new materials for SOFC and gas separation membranes; the outcomes are expected to result in new perspectives on advanced materials design and to significantly enhance the theory of chemical reactions and the theory of crystalline defects. Participating researchers will gain an extensive training in energy issues, modeling of defects, and development of computational methods, learning both fundamental physical principles of energy storage and conversion, gaining familiarity with the architecture of modern fuel cells, and mastering the use of quantum chemical methods for modeling of complex single point defects, their combinations, and their effect on chemical and physical properties of a series of multi-component perovskite materials.