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

技术：在这个跨学科的项目中，PI计划对一种新型的具有ABO3型钙钛矿结构的复杂化合物合金BaxSr1&amp；#8722；xCo1&amp；#8722；yFeyO3&amp；#8722；ä(BSCF)进行实验和理论相结合的研究，这种合金在能源转换方面具有很高的应用潜力。大量潜在的金属-金属组合物及其性质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。这也是实验和计算研究面临的一个突出挑战，因为它们面临着这样一个事实，即这些化合物的含氧量是非化学计量比的，这为理论建模和实验分析提供了许多自由度。为了解决这个问题，PI将使用最先进的基于第一原理电子结构计算的大规模并行计算机建模，并结合组合生长技术和一系列全面的表征工具。PI将从原子角度研究BSCF的催化性能，包括氧分子与合金表面的相互作用，氧分子还原、通过电极和沿电极传输的机制，以及结构/杂质缺陷和材料组成对氧传输效率的作用。实验研究将与相关的理论/计算活动密切协调。这是一个极具挑战性的高风险/高回报的变革性项目，代表着在很大程度上未经测试的新想法的初步工作；PI打算优化材料组成，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突破：它将从根本上理解一系列新的多组分半金属的结构-性能-功能关系，并为开发更高效、更紧凑的器件提供具体指导。非技术性：21世纪的可持续发展和生态清洁能源的新来源迫切需要新的先进材料。正在研究的新型复合材料BSCF是一种极其复杂的多元磁性合金，它与传统的金属和氧化物都有很大的不同，还有待于合成、研究和理解。在这个项目中，PI计划探索这些新型先进的半金属材料，考虑到它们作为固体燃料电池阴极的潜在用途，用于将化学能转化为电能的生态清洁，以及用于气体分离的新一代膜，特别是发电厂的温室二氧化碳气体。这不仅可能带来一种新材料(或一类新材料)，而且还会在材料设计方面开辟新的机会。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。即使是在这项研究中获得的增量知识，使我们能够确定在合金表面氧还原过程中的速率决定步骤，并进一步传输到材料上，也将为开发人员和工程师提供有价值的指导，指导如何提高现有燃料电池设备的效率。如果这项研究全面取得成果，它将带来一种全新的能量转换概念，它将建立在通过设计来操纵材料成分和材料的基础上。

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.