Designing 3D porous nanocomposite electrode structure of fuel cell and related energy devices - guided by science-based modeling

拟议的项目旨在通过对能源转换/储存设备进行科学建模来实现技术突破，这些设备可以有助于促进艾伯塔省能源部门在新的盟国方向上的增长。能量转换(氢燃料电池)和储能(二氧化碳电解槽)技术的商业竞争力主要取决于这些装置中聚合物电解质的性能。聚合物电解质燃料电池(PEFC)处于清洁能源解决方案的前沿，在材料搬运(叉车)和低/中/重型汽车(到2050年市场规模为2.3T)两个快速增长的应用领域。然而，二氧化碳电解槽正在成为传统可再生能源储存技术的低成本替代品，以及抵消碳足迹的途径(到2030年，潜在市场为850亿美元)。这些基于聚合物电解质的器件的性能、成本和耐用性都由其活性电极或催化层决定，这是一种复杂的3D结构--多孔的纳米复合材料--由离子聚合物和支撑更小的金属纳米颗粒催化剂(例如，铂、银、铜)的碳纳米颗粒组成。离聚体的层次结构取决于溶剂以及碳载体和电催化剂上的表面化学(官能团)。因此，三十多年来，催化剂层的设计和制造在很大程度上是启发式的。我们最近开发了基于分子动力学(MD)的设计模型，模拟催化层及其加工步骤。这些模型现在可以让我们制定指导方针，以制定催化剂墨水成分，从而在催化剂层中实现离子和气体传输的最佳分层自组装。该项目的成果将是为坚固耐用的氢燃料电池和二氧化碳电解槽的膜电极组件量身定做的解决方案，从而加强艾伯塔省的能源领导地位，同时确保我们的经济未来和包括长途运输和化学品在内的各种行业的脱碳。

The proposed project targets technological breakthroughs by science-based modeling of energy conversion/storage devices that can contribute to fostering the growth of Alberta's energy sector in new allied directions. The commercial competitiveness of energy conversion (hydrogen fuel cell) and the energy storage (CO2 electrolyzer) technologies are primarily determined by the performance of the polymer electrolytes in these devices. Polymer electrolyte fuel cells (PEFC) are at the forefront of the clean energy solutions, with two rapidly growing areas of applications in materials handling (forklifts) and low/medium/heavy duty vehicles (market size 2.3 T by 2050). Whereas, CO2 electrolyzers are emerging as a low cost alternative to conventional renewable energy storage technologies as well as a pathway for offsetting carbon footprint (potential market 850 B by 2030). The performance, cost, and durability of these polymer-electrolyte based devices are all dominated by its active electrode or catalyst layer, which is a complex 3D structure - porous, nanocomposite - comprising an ionic polymer and carbon nanoparticle supporting even smaller metal nanoparticle catalyst (e.g., Pt, Ag, Cu). The hierarchical structures of ionomers depends on solvent as well as surface chemistry (functional groups) on the carbon support and electrocatalysts. Hence, design and manufacturing of the catalyst layers have been largely heuristic for more than three decades. We have recently developed molecular dynamics (MD) based design models that mimic the catalyst layer and their processing steps. These models can now allow us develop guidelines to formulate the catalyst ink composition that can lead to the best hierarchical self-assembly in the catalyst layer for transport of ions and gases. This project's outcome will be tailor-made solutions for membrane electrode assemblies for robust hydrogen fuel cells and CO2 electrolyzers that allow to strengthen Alberta's energy leadership and while securing our economic future and decarbonizing various sectors including long-haul transport and chemicals.