FOR 5966:  Synergistic Design of Proton Conducting Ceramics for Energy Technology (SynDiPET)

• Subject Area: Materials Science and Engineering ; Chemistry ; Computer Science, Systems and Electrical Engineering
• Term: since 2026
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 556363981

Proton-conducting electrolyte ceramics are key materials for reversibly functioning protonic ceramic electrolysis and fuel cells, enabling significantly lower operating temperature than for oxide-ion-conductor based cells. They offer further technological advantages such as compressed high-purity dry hydrogen for energy applications. To enable the foreseen large-scale application of protonic ceramic cells, proton-conducting electrolyte materials and the respective sintering process must be further optimized. Current composition- and process-driven strategies have reached their limits, and urgently need to be enriched by defect chemical and microstructural aspects. We pursue a synergistic optimization of microstructure and novel sintering processes, leveraging the synergy between computation and experimentation as well as the synergy of data and knowledge. As prototype systems, we focus on BaZrO3 and Ba(Ce,Zr)O3 based compositions and optimize particularly additives and processing parameters. To this end, we utilize novel sintering techniques, specifically ultrafast high-temperature sintering and photonic sintering. These cutting-edge methods significantly reduce sintering time, enhance sample productivity, and accelerate the feedback loops of materials design. To fully harness the potential of such innovative processing methods for protonic ceramics design, we aim to establish a comprehensive Process-Defect-Microstructure-Property (P-D-M-P) database of the materials, enabled by high-level synergy between computation and experimentation. High-throughput process simulations and microstructure-based property calculations, obtained from multiphysics models validated against experimental characterization and property data, will contribute to immense data augmentation. Moreover, machine learning-accelerated characterization, e.g. 4D Scanning Transmission Electron Microscopy and hydration in-situ tests, enriches further the data spectrum. From the P-D-M-P database, we will develop machine-learning-based linkage models and inverse design frameworks to support iterative materials design and process optimization, which should go far beyond the limitations of current black-box machine learning approaches. In the 1st funding period, our synergistic research will focus on the design of bulk protonic ceramics. In the 2nd period we will extend the approach to co-sintering of thin electrolyte layers supported on composite electrodes. The outcome of this coordinated project is expected to accelerate the optimization of protonic ceramic electrolytes and related electrochemical cells, and highlight materials inverse design via novel processing, defect-chemical models and microstructural understanding.

• DFG Programme: Research Units

Projects

• Atomic scale modelling of proton transport in grain boundaries of BCZY by ab-initio and machine learning molecular dynamics simulations (Applicant Sicolo, Ph.D., Sabrina )
• Connecting innovative sintering approaches for protonic ceramics to defect chemistry (Applicant Merkle, Rotraut )
• Coordination Funds (Applicant Xu, Bai-Xiang )
• Grain and Grain Boundary Structure and Electric Fields in Protonic Ceramics by Electron Microscopy (Applicant Volz, Kerstin )
• Microstructure-based Property Calculation and Data-driven Optimization of Protonic Ceramics (Applicant Xu, Bai-Xiang )
• Non-isothermal Phase-field Simulation of (Ultra-)fast Sintering and Process-Microstructure Optimization (Applicant Xu, Bai-Xiang )
• Ontology-driven Workflow Management for Data-driven Protonic Ceramic Design (Applicant Selzer, Michael )
• Photonic Sintering of Ceramics as Novel sintering Approach for Data-driven Microstructure Investigation of Protonic Conductors (Applicant Rheinheimer, Wolfgang )
• Tailoring of BZCY by a Combined Synthesis and Processing Approach using Field Assisted Sintering (FAST/SPS) and Ultra-Fast High Temperature Sintering (UHS) (Applicant Bram, Martin )

• Spokesperson: Professorin Dr.-Ing. Bai-Xiang Xu