Lattice-Distortion-Mediated Proton Pairing and Trapping in Solid State Oxides
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912781622575104 |
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| author | Ma, Hang Linghu, Jiajun Han, Nannan Liang, Ying Sun, Yiyang Ma, Tianxing Li, Zhi-Peng |
| author_facet | Ma, Hang Linghu, Jiajun Han, Nannan Liang, Ying Sun, Yiyang Ma, Tianxing Li, Zhi-Peng |
| contents | Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of proton-proton interactions in Y-doped BaZrO3, we identify lattice-distortion-mediated elastic interaction as the key factor determining whether two protons form a stable pair or exhibit net repulsion. When a proton resides at an inward-bending distortion site induced by another proton, the resulting net repulsive interaction leads to an unstable configuration. In contrast, the proton tends to be trapped at a nearby outward-bending site that favors the formation of a stable proton pair. Moreover, the site where the two protons form the lowest-energy configuration also corresponds to a proton trapping site. By calculating the long-range diffusion pathways accessible to protons under different local environments in both single- and two-proton cases, we find that the range of rate-limiting barriers is 0.24-0.45 eV for two-proton conduction and 0.19-0.39 eV for single-proton conduction. The higher and more experimentally consistent barriers in the two-proton pathways indicate that the proton trapping effect induced by pairing hinders proton conduction. Our study elucidates the multi-proton diffusion mechanism, providing a theoretical foundation for the experimental design of electrolytes with enhanced proton conductivity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_21410 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Lattice-Distortion-Mediated Proton Pairing and Trapping in Solid State Oxides Ma, Hang Linghu, Jiajun Han, Nannan Liang, Ying Sun, Yiyang Ma, Tianxing Li, Zhi-Peng Materials Science Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of proton-proton interactions in Y-doped BaZrO3, we identify lattice-distortion-mediated elastic interaction as the key factor determining whether two protons form a stable pair or exhibit net repulsion. When a proton resides at an inward-bending distortion site induced by another proton, the resulting net repulsive interaction leads to an unstable configuration. In contrast, the proton tends to be trapped at a nearby outward-bending site that favors the formation of a stable proton pair. Moreover, the site where the two protons form the lowest-energy configuration also corresponds to a proton trapping site. By calculating the long-range diffusion pathways accessible to protons under different local environments in both single- and two-proton cases, we find that the range of rate-limiting barriers is 0.24-0.45 eV for two-proton conduction and 0.19-0.39 eV for single-proton conduction. The higher and more experimentally consistent barriers in the two-proton pathways indicate that the proton trapping effect induced by pairing hinders proton conduction. Our study elucidates the multi-proton diffusion mechanism, providing a theoretical foundation for the experimental design of electrolytes with enhanced proton conductivity. |
| title | Lattice-Distortion-Mediated Proton Pairing and Trapping in Solid State Oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.21410 |