High-throughput screening and mechanistic insights into solid acid proton conductors
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866914334131617792 |
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| author | Hänseroth, Jonas Großmann, Max Grunert, Malte Runge, Erich Dreßler, Christian |
| author_facet | Hänseroth, Jonas Großmann, Max Grunert, Malte Runge, Erich Dreßler, Christian |
| contents | Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput screening strategy that directly computes proton diffusion coefficients, enabled by machine-learned interatomic potentials fine-tuned to ab initio data. Starting from more than six million materials, our screening -- based on structural motifs rather than empirical descriptors -- identifies $27$ high-performing proton conductors, including over ten previously unexplored compounds. These include sustainable and commercially available materials, candidates that have not yet been synthesized, organic systems that fall outside conventional design rules, and known proton conductors that validate our approach. Importantly, our findings reveal a universal oxygen--oxygen distance of approximately $2.5$~Å at the moment of proton transfer across diverse chemistries, providing mechanistic insight and showing that macroscopic proton conductivity emerges from the interplay between anion rotational dynamics, hydrogen-bond network connectivity, and proton-transfer probability. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_15268 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | High-throughput screening and mechanistic insights into solid acid proton conductors Hänseroth, Jonas Großmann, Max Grunert, Malte Runge, Erich Dreßler, Christian Chemical Physics Materials Science Computational Physics Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput screening strategy that directly computes proton diffusion coefficients, enabled by machine-learned interatomic potentials fine-tuned to ab initio data. Starting from more than six million materials, our screening -- based on structural motifs rather than empirical descriptors -- identifies $27$ high-performing proton conductors, including over ten previously unexplored compounds. These include sustainable and commercially available materials, candidates that have not yet been synthesized, organic systems that fall outside conventional design rules, and known proton conductors that validate our approach. Importantly, our findings reveal a universal oxygen--oxygen distance of approximately $2.5$~Å at the moment of proton transfer across diverse chemistries, providing mechanistic insight and showing that macroscopic proton conductivity emerges from the interplay between anion rotational dynamics, hydrogen-bond network connectivity, and proton-transfer probability. |
| title | High-throughput screening and mechanistic insights into solid acid proton conductors |
| topic | Chemical Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2602.15268 |