SGER: New Compound Materials for Energy Conversion and Fuel Cell Membranes

SGER：用于能量转换和燃料电池膜的新型复合材料

• 批准号: 0832958
• 负责人: Alexander Roytburd
• 金额: $ 19.8万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-07-01 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0832958&HistoricalAwards=false
• 关键词: SGER; New; Compound; Materials; Energy

TECHNICAL: In this interdisciplinary project, PI plans to perform a combined experimental and theoretical study of a new complex compound alloy BaxSr1−xCo1−yFeyO3−ä (BSCF) with the ABO3 perovskite structure, which has a high potential for applications in energy conversion. The large number of prospective metal-metal compositions embedded in this structure and their diversity of properties provide a major opportunity for exploring and developing a new materials function for the next generation of fuel cell electrodes and membranes. It also represents an outstanding challenge for both experimental and computational studies as they face with the fact that these compounds are non-stoichiometric in oxygen content which gives many degrees of freedom in theoretical modeling and experimental analysis. To attack the problem, PI will use the state-of-the-art large scale parallel computer modeling based on the first-principles electronic structure calculations in conjunction with combinatorial growth techniques and a comprehensive range of characterization tools. PI will study, atomistically, the catalytic properties of BSCF, a new class of quite exotic magnetic alloys, including an interaction of an oxygen molecule with alloy surfaces, a mechanism of its reduction, transport through and along the electrode, and role of structural/impurity defects and material composition on the efficiency of the oxygen transport. Experimental studies will be closely coordinated with relevant theoretical/computational activities. This is a challenging high risk/high payoff, transformative project, which represents a preliminary work on largely untested and novel ideas; PI intends to optimize materials composition, to understand its properties, and to maximize its function of converting energy. If successful, this state-of-the-art study will yield two important breakthroughs: it will gain the fundamental understanding of the structure-property-function relationship in a series of new class of multi-component semi-metals and give a specific guidance for developing more efficient and compact devices. NON-TECHNICAL: New advanced materials are desperately needed for the sustainable 21st century and for new sources of ecologically clean energy. The new compound materials under study, BSCF, are extremely complex multicomponent magnetic alloys, which differ considerably from both traditional metals and oxides, and are yet to be synthesized, studied, and understood. In this project, PI plans to explore these novel advanced semi-metals baring in mind their potential use as cathodes of solid fuel cells for ecologically clean conversion of the chemical energy into electricity and new generation membranes for gas separation, in particular, green house CO2 gas in power plants. This may not only deliver a new material (or a class of new materials), but also open up new opportunities in materials design. This is of enormous technological importance and is expected to have a tremendous impact on energetics, economy and society. Even incremental knowledge to be obtained in this study that would allow us to determine the rate-determining steps in the course of the oxygen reduction on alloy surfaces and further transport across the material, will result in providing valuable guidance to developers and engineers on how to increase efficiency of existing fuel cell devices. Should the research be comprehensively fruitful, it will bring about a vastly new concept of converting energy, which will be based on the manipulation of the materials composition and materials by design.

技术：在这个跨学科的项目中，PI计划对具有ABO 3钙钛矿结构的新型复杂化合物合金Sr 1 #8722; xCo 1 #8722; yFeyO 3 #8722;ä（BSCF）进行实验和理论研究，该合金在能量转换方面具有很高的应用潜力。嵌入这种结构中的大量有前景的金属-金属组合物及其特性的多样性为探索和开发下一代燃料电池电极和膜的新材料功能提供了重要机会。它也代表了一个突出的挑战，实验和计算研究，因为他们面对的事实，这些化合物是非化学计量的氧含量，这使得许多自由度的理论建模和实验分析。为了解决这个问题，PI将使用基于第一原理电子结构计算的最先进的大规模并行计算机建模，结合组合生长技术和全面的表征工具。PI将从原子角度研究BSCF的催化性能，BSCF是一种新型的非常奇特的磁性合金，包括氧分子与合金表面的相互作用，其还原机制，通过和沿着电极的运输，以及结构/杂质缺陷和材料成分对氧运输效率的作用。实验研究将与相关的理论/计算活动密切协调。这是一个具有挑战性的高风险/高回报，变革性的项目，它代表了基本上未经测试和新颖的想法的初步工作; PI打算优化材料成分，了解其特性，并最大限度地发挥其转换能量的功能。如果成功，这项最先进的研究将产生两个重要的突破：它将获得一系列新类别的多组分半金属的结构-性质-功能关系的基本理解，并为开发更高效和紧凑的器件提供具体指导。非技术性：可持续发展的21世纪和生态清洁能源的新来源迫切需要新的先进材料。正在研究的新化合物材料BSCF是极其复杂的多组分磁性合金，与传统金属和氧化物有很大不同，尚待合成、研究和理解。在这个项目中，PI计划探索这些新的先进半金属，考虑到它们作为固体燃料电池阴极的潜在用途，用于将化学能生态清洁地转化为电能，以及用于气体分离的新一代膜，特别是发电厂中的绿色室内CO2气体。这不仅可以提供一种新材料（或一类新材料），还可以在材料设计中开辟新的机会。这具有巨大的技术重要性，预计将对能源，经济和社会产生巨大影响。即使在本研究中获得的增量知识能够使我们确定合金表面氧还原过程中的速率决定步骤以及在材料中的进一步传输，也将为开发人员和工程师提供有价值的指导如何提高现有燃料电池设备的效率。如果这项研究取得全面成果，它将带来一个全新的能量转换概念，这将基于对材料成分和材料的设计。