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

这项NSF资助的目标是实现对基于Ba-Sr-Co-Fe-O （BSCF）体系的新型先进钙钛矿晶体材料的结构紊乱和基本物理化学性质的第一性原理理解，推进对此类材料中点缺陷的作用的理解，包括Frenkel和Shottky紊乱和阳离子亚晶格中的取代，并确定引入的紊乱对材料稳定性和性能的影响。这项研究的结果有望揭示对BSCF钙钛矿材料结构-性能-功能关系的基本理解，为许多直接的能源应用开辟新的领域。所得结论有望为科学家和工程师对现有材料的改性以及SOFC和气体分离膜新材料的设计提供具体建议；这些结果有望为先进材料设计带来新的视角，并显著提高化学反应理论和晶体缺陷理论。参与的研究人员将在能源问题、缺陷建模和计算方法开发方面获得广泛的培训，学习能量存储和转换的基本物理原理，熟悉现代燃料电池的架构，并掌握使用量子化学方法对复杂的单点缺陷及其组合进行建模。以及它们对一系列多组分钙钛矿材料化学和物理性能的影响。

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.