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

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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.