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

拟议项目的目标是通过基于科学的能源转换/储存设备建模实现技术突破，这有助于促进阿尔伯塔能源部门向新的联合方向发展。能量转换（氢燃料电池）和能量储存（CO2电解槽）技术的商业竞争力主要取决于这些设备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最前沿，在材料处理（叉车）和低/中/重型车辆（到2050年市场规模为2.3 T）中有两个快速增长的应用领域。然而，CO2电解槽正在成为传统可再生能源存储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 B）。这些基于聚合物-电解质的装置的性能、成本和耐久性全部由其活性电极或催化剂层支配，所述活性电极或催化剂层是复杂的3D结构-多孔的纳米复合材料-包括离子聚合物和碳纳米颗粒，所述碳纳米颗粒负载甚至更小的金属纳米颗粒催化剂（例如，Pt、Ag、Cu）。离聚物的分级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。我们最近开发了分子动力学（MD）为基础的设计模型，模仿催化剂层和它们的加工步骤。这些模型现在可以允许我们制定指导方针来配制催化剂油墨组合物，其可以在催化剂层中导致用于传输离子和气体的最佳分层自组装。该项目的成果将是为强大的氢燃料电池和二氧化碳电解槽的膜电极组件量身定制的解决方案，从而加强阿尔伯塔的能源领导地位，同时确保我们的经济未来和脱碳各个部门，包括长途运输和化学品。

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.