Publication date: 28th August 2024
Solid Oxide Electrolysis Cell (SOEC) technology is a crucial technology for the transition to a low-carbon future, enabling the efficient conversion of renewable electricity into green hydrogen and synthetic fuels [1]. As commercialization accelerates, with electrolysis capacity expected to grow from 2 GW in 2020 to 10-60 GW/year by 2030 [2], the reliance on rare earth elements (REEs) in SOEC electrode materials presents significant challenges related to cost, supply, and environmental impact [3]. The NOUVEAU project addresses these challenges by exploring brownmillerite-structured materials, as sustainable alternatives to REE-based electrodes.
Within the scope of the NOUVEAU project, an artificial intelligence/machine learning-driven molecular dynamics (MD) simulation framework was developed to investigate the effects of doping on ionic conductivity and thermal stability in brownmillerite structures. For all the MD simulations, supercells of 2x2x2 were built and simulated at constant temperatures ranging from 800-1200K. The Ionic conductivity values obtained from the MD simulations were successfully validated against experimental data for YSZ structures. Afterward, further MD simulations were performed to study 165 different brownmillerite structures based on La, Ca, Bi doping at site A, and Co, Mn, Fe doping at site B. The ionic conductivity values were calculated using Nernst-Einstein Equation and oxide ion diffusion coefficient was calculated from the mean squared displacement (MSD) plots (refer to TOC). The computed ionic conductivity values for the 165 structures ranged from 2.01 to 0.2 S/cm. The results further revealed that Bi₈Ca₈O₂₀ exhibited the highest ionic conductivity (2.01 S/cm at 800 K), representing a tenfold increase compared to the baseline Fe₈Ca₈O₂₀ structure (0.22 S/cm). This significant enhancement suggests that Bi and Co-doped brownmillerites could dramatically improve SOEC efficiency while reducing reliance on REEs.
These results not only introduce viable alternative SOEC electrode materials with enhanced electrochemical properties compared to traditional REE-based materials, but also provide a pathway toward more sustainable and cost-effective SOEC technologies. Future research is focused on developing multiscale transport modeling, coupling the results of MD simulations for materials with reaction kinetics and flow hydrodynamics to compute cell-level efficiency and stack-level performance. Indeed, the findings from this research project will accelerate the scaling of these novel materials and their integration into commercial SOEC systems.
We Acknowledge that this project has received funding from the European Union’s Horizon Europe research and innovation programme under grant agreement N°101058784. Funded by the European Union. Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union.
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