Molecular modeling of catalyst layers in PEM fuel cells

拟议的合作项目将促进基于计算机的方法来设计和制造聚合物电解质燃料电池的催化剂层。这些电池被吹捧为汽车应用的下一代电源。它们提供高效和环保的电能产生。催化剂层，电催化活性电池组件，是复杂的复合介质。这些层结合了催化剂/载体、聚合物电解质和孔的互穿网络，以满足运输和反应过程的多功能要求。已经开发了各种物理模型来探索催化剂层厚度、组成、微观结构、传输性质、制造方法和操作条件对性能和寿命的影响。模型阐明了操作的基本原理，并提供了分析性能数据的诊断工具。然而，一个基于建模的设计策略，能够提供全面的进步，性能，成本降低和寿命，仍然是难以捉摸的。在理解纳米到中尺度的结构和性质方面存在差距，到目前为止，无论是实验还是计算建模都无法提供足够的空间分辨率和准确性。在拟议的两年期项目中，我们将共同努力克服这些限制。主要重点将是在理论和计算建模的方法和工具的发展。建模工具将在系统的实验中进行评估，并通过在制造和测试中的应用来测试它们的实际效用。直接访问现代建模能力将使行业合作伙伴在设计和集成用于其燃料电池技术的新催化剂层材料方面具有竞争优势。该项目将是在SFU建立虚拟材料设计实验室的重要一步。它为学生在理论化学物理，材料科学和应用电化学交叉的快速发展和高度前瞻性的研究领域提供了极好的培训机会。

The proposed collaborative project will foster a computer-based approach to design and fabrication of catalyst layers for polymer electrolyte fuel cells. These cells are touted the next generation power sources for automotive applications. They offer highly efficient and environmentally benign generation of electrical energy. Catalyst layers, the electrocatalytically active cell components, are complex composite media. These layers incorporate interpenetrating networks of catalyst/support, polymer electrolyte, and pores to fulfill multifunctional requirements for transport and reaction processes. A variety of physical models have been developed to explore the impact of catalyst layer thickness, composition, microstructure, transport properties, fabrication methods and operating conditions on performance and lifetime. Models elucidate basic principles of operation and they provide diagnostic tools to analyze performance data. However, a modeling-based design strategy, capable of delivering sweeping advances in performance, cost reduction and lifetime, has remained elusive. There is a gap in understanding structure and properties at nano-to-mesoscales, where thus far neither experiment nor computational modeling could provide sufficient spatial resolution and accuracy. In the proposed two-year project, we will undertake a concerted effort to overcome these limitations. The main focus will be on the development of methods and tools in theory and computational modeling. Modeling tools will be evaluated in systematic experiments and their practical utility will be tested through application in fabrication and testing. Direct access to modern modeling capabilities will give the industry partner a competitive edge in design and integration of new catalyst layer materials for their fuel cell technologiess. The project will be an essential step towards establishing a Virtual Materials Design Lab at SFU. It offers excellent training opportunities for students in a rapidly evolving and highly prospective area of research at the intersection of theoretical chemical physics, materials science and applied electrochemistry.