Collaborative Research: Integrated Computational and Experimental Studies of Solid Oxide Fuel Cell Electrode Structural Evolution and Electrochemical Characteristics

非技术描述：目前处于商业化早期阶段的固体氧化物燃料电池为燃料到电、电到燃料的清洁高效转化以及电存储提供了重要手段。为了实现广泛应用，迫切需要进行更多的研究和开发，特别是在了解长期耐用性方面。这项研究整合了及时和独特的方法，以深入了解燃料电池电极材料的性能和降解，最终允许设计更高性能，更长寿命的燃料电池。该项目的一个关键特征是使用三维图像数据来开发并最终验证两种类型的计算模型：（1）通过与实验测量的电极性能进行比较，开发并验证利用测量的三维结构的性能模拟，以及（2）将燃料电池操作前后电极结构的测量变化直接与模拟结构演变进行比较。为3D成像、模拟和大型数据集的数据分析开发的工具与许多其他材料系统相关。这些结果与许多社区相关，从可以利用三维数据和模拟方法的建模人员到可以使用结果帮助改进燃料电池的工业开发人员。技术支持：该项目旨在研究固体氧化物燃料电池的性能和长期稳定性，利用最先进的电子和x射线显微镜方法对燃料电池结构进行三维成像，结合电极性能和结构演变的三维模拟。目前的研究提供了对降解过程的关键基本理解，补充了更实际的研究，例如，工业上正在进行长期燃料电池堆测试。基于实验观察到的微观结构变化开发模拟模型，然后将其应用于准确预测长期（5年）电极演变和相关性能变化，这是非常有价值的。此外，这种3D微结构、经验证的模拟工具和计算密集型数据分析的组合为电极材料的设计和发现提供了一个转型框架，不仅包括性能，还包括耐用性。研究生和本科生接受独特的培训-而每个学生主要集中在实验或计算方面，校园之间的互访提供了这两个领域的直接经验。学生还直接与阿贡和布鲁克海文国家实验室的研究人员一起工作，使用最先进的三维成像设备。还积极开展以K-12学生和公众为重点的教育和外联活动。

NON-TECHNICAL DESCRIPTION: Solid oxide fuel cells, which are currently in early-stage commercialization, provide an important means for clean efficient conversion of fuels to electricity, and electricity to fuels, as well as for electricity storage. More research and development, particularly for understanding long-term durability, are critically needed to achieve widespread application. This study integrates timely and unique approaches to achieve a deep understanding of fuel cell electrode materials performance and degradation, ultimately allowing design of higher performance, longer-lived fuel cells. A key feature of the project is the use of three-dimensional image data to develop and ultimately validate two types of computational models: (1) performance simulations utilizing measured three-dimensional structure are developed and vetted by comparison with experimentally measured electrode performance, and (2) measured changes in electrode structure before and after fuel cell operation are compared directly with simulated structural evolution. Tools developed for 3D imaging, simulation, and data analysis with large data sets are relevant to many other materials systems. The results are relevant to many communities, ranging from modelers who can utilize three-dimensional data and simulation methods, to industrial developers who can use the results to help improve their fuel cells.TECHNICAL DETAILS: This project aims to study solid oxide fuel cell performance and long-term stability, utilizing three-dimensional imaging of fuel cell structure using state-of-the-art electron and x-ray microscopy methods, combined with three-dimensional simulations of electrode performance and structural evolution. The present research provides a critical fundamental understanding of degradation processes, complementing more practical studies, e.g., long-term fuel cell stack tests, being carried out in industry. It is incredibly valuable to develop simulation models based on experimentally observed microstructural changes, and then apply them to accurately predict long-term (5 years) electrode evolution and associated performance changes. Furthermore, this combination of 3D microstructures, validated simulation tools, and computationally intensive data analysis provides a transformational framework for design and discovery of electrode materials that includes not only performance, but also durability. Graduate and undergraduate students receive unique training - while each student focuses mainly on experimental or computational aspects, exchange visits between campuses provide direct experience in both areas. Students also work directly with researchers at Argonne and Brookhaven national laboratories using state-of-the-art three-dimensional imaging facilities. Educational and outreach activities focused on K-12 students and the general public are also being actively carried out.