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

非技术描述：固体氧化物燃料电池目前正处于商业化的早期阶段，它为清洁高效地将燃料转化为电能、电能转化为燃料以及电能储存提供了重要手段。为了实现广泛应用，迫切需要更多的研究和开发，特别是了解长期耐久性。本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退化，最终允许设计出性能更高、寿命更长的燃料电池。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)利用测量的三维结构进行性能模拟，并通过与实验测量的电极性能进行比较来验证；(2)将燃料电池运行前后电极结构的测量变化与模拟的结构演变直接进行比较。开发用于3D成像、模拟和大型数据集数据分析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者，到可以利用这些结果来帮助改进燃料电池的工业开发人员。技术细节：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，并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，补充了更多的实际研究，例如正在工业中进行的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，3D微结构、经过验证的仿真工具和计算密集型数据分析的结合，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？虽然每个学生主要关注实验或计算方面，但校园之间的互访可以提供这两个领域的直接经验。学生还可以直接与阿贡和布鲁克海文国家实验室的研究人员一起使用最先进的三维成像设备。以小学至12年级学生和一般公众为重点的教育和宣传活动也在积极开展。

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.