Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength
Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is...
| Main Authors: | , , , , , , |
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| Format: | Article |
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Royal Society of Chemistry
2024
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| Online Access: | https://hdl.handle.net/1721.1/156711 |
| _version_ | 1824458063710519296 |
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| author | Žguns, Pjotrs Klyukin, Konstantin Wang, Louis S. Xiong, Grace Li, Ju Haile, Sossina M. Yildiz, Bilge |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Žguns, Pjotrs Klyukin, Konstantin Wang, Louis S. Xiong, Grace Li, Ju Haile, Sossina M. Yildiz, Bilge |
| author_sort | Žguns, Pjotrs |
| collection | MIT |
| description | Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag+, Sr2+, Ba2+ and Er3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs+, Rb+, K+, and NH4+) in solid acids. |
| first_indexed | 2024-09-23T11:07:56Z |
| format | Article |
| id | mit-1721.1/156711 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2025-02-19T04:19:56Z |
| publishDate | 2024 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | mit-1721.1/1567112024-12-21T05:48:16Z Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength Žguns, Pjotrs Klyukin, Konstantin Wang, Louis S. Xiong, Grace Li, Ju Haile, Sossina M. Yildiz, Bilge Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag+, Sr2+, Ba2+ and Er3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs+, Rb+, K+, and NH4+) in solid acids. 2024-09-12T19:26:51Z 2024-09-12T19:26:51Z 2024-07-15 Article http://purl.org/eprint/type/JournalArticle 1754-5706 https://hdl.handle.net/1721.1/156711 Energy Environ. Sci., 2024,17, 5730-5742 https://doi.org/10.1039/D4EE01219D Energy & Environmental Science Creative Commons Attribution-Noncommercial https://creativecommons.org/licenses/by-nc/3.0/ application/pdf Royal Society of Chemistry Royal Society of Chemistry |
| spellingShingle | Žguns, Pjotrs Klyukin, Konstantin Wang, Louis S. Xiong, Grace Li, Ju Haile, Sossina M. Yildiz, Bilge Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title_full | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title_fullStr | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title_full_unstemmed | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title_short | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength |
| title_sort | uncovering fast solid acid proton conductors based on dynamics of polyanion groups and proton bonding strength |
| url | https://hdl.handle.net/1721.1/156711 |
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