The following innovations will be introduced by PUMA MIND project:

      • Provide detailed physical-based elementary kinetic models describing the HOR, ORR, catalyst oxidation and carbon support corrosion without using empirical Butler-Volmer equations. Instead, an alternative approach connecting the reaction rates being used in PEMFC performance models with real atomistic processes will be developed. These models will be supported with parameters extracted from quantum chemistry calculations and thus being fully self-consistent with thermodynamics principles: they will capture the catalyst chemical and structural properties at the nanoscale. These kinetic models will be flexible (easily adaptable to different types of catalysts), and thus suitable for integration in macroscopic PEMFC models.
      • Provide a first complete description of the ORR kinetics on Pt nanoparticles. The influence of the particle morphology, composition and the environment (water) on the effective ORR kinetics will be captured. PUMA MIND will furthermore provide a first complete description of the ORR kinetics on PtxNiy surfaces.
      • Develop a simulation tool providing a deeper understanding of the micro-structural properties of CLs in relation to their chemical composition at different degradation stages of ionomer, support and catalyst, of the GDLs degradation in relation with their chemical properties (PTFE content), as well as on the microstructure evolution of PEM and GDL related to its chemical and thermo-mechanical degradation.

      • Develop for the first time a modelling study on the impact of the microstructure evolution of CLs and GDLs on the water transport mechanisms.
      • Boost 3D CFD models by injecting more physical descriptions of the electrochemical processes by significantly reducing their empirical character towards the electrochemistry. That means that these models will capture the impact of the chemistry and the structural properties of the materials onto the PEMFC performance. Moreover, mathematical description of degradation phenomena will be injected for the first time in 3D CFD models: these models will be then able to recommend operation conditions enhancing the PEMFC durability.

      • Provide for the first time a set of physical models addressing the individual PEMFC materials degradation mechanisms but also cells models describing the interplaying between them under non-isothermal conditions and accounting for thermo-mechanical stresses.
      • Provide a mathematical model dedicated to online diagnostics and control of a PEMFC for optimal durability.
      • Introduce for the first time a modelling framework that connects different simulation paradigms. This is expected to lead towars better coordination within the PEMFC modelling community at EU level.

All models will be developed in strong interaction with experiments (electrochemical tests in micro, half and single cells) performed with home-made cells, with commercial catalyst, carbon support, PEM and GDLs. By using a printing system control, components with a very good repeatability in terms of homogeneity of catalyst loading and CLs structures (porosity, conductivity, etc.) will be fabricated. Having such repeatability is an extremely important towards rigorous model validation.