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

EAGER：无序对有前景的能量转换钙钛矿材料的稳定性和性能的影响

• 批准号: 1132451
• 负责人: Alexander Roytburd
• 金额: $ 20.1万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1132451&HistoricalAwards=false
• 关键词: EAGER; Effect; Disorder; Stablity; Performance

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.

该NSF资助的目标是实现对基于Ba-Sr-Co-Fe-O（BSCF）系统的新型先进钙钛矿晶体材料的结构无序和基本物理和化学性质的第一原理理解，推进对此类材料中点缺陷作用的理解，包括Frenkel和Shovel无序以及阳离子亚晶格中的取代，并确定了引入的无序对材料稳定性和性能的影响。本研究的结果有望揭示对材料结构-性能的基本认识，BSCF钙钛矿材料的功能关系，用于许多直接的能源应用，并在能量储存和转换方面开辟了广阔的新领域。所获得的结论预计将为科学家和工程师提供具体的建议，对现有材料的修改和SOFC和气体分离膜的新材料的设计;结果预计将导致先进材料设计的新观点，并显着提高化学反应理论和晶体缺陷理论。 参与的研究人员将获得能源问题，缺陷建模和计算方法开发方面的广泛培训，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结构，并掌握使用量子化学方法建模复杂的单点缺陷，它们的组合，以及它们对一系列多组分钙钛矿材料的化学和物理性质的影响。