Computational discovery of cathode materials for rechargeable aqueous zinc-ion batteries
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2026
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866914321281318912 |
|---|---|
| author | Miliante, Caio Miranda Adams, Brian D. Higgins, Drew Rubel, Oleg |
| author_facet | Miliante, Caio Miranda Adams, Brian D. Higgins, Drew Rubel, Oleg |
| contents | Rechargeable aqueous zinc-ion batteries (RAZIBs) attract considerable scientific and commercial interest for deployment in grid-scale energy storage due to higher safety and lower manufacturing cost when compared to lithium-ion batteries. However, currently studied cathode materials suffer from severe capacity fade when cycling at rates appropriate for grid-scale applications ($<$ C/2), which hampers the commercialization of RAZIBs. To address the present limitation on cathode material availability, more than 2000 previously synthesized oxides, chalcogenides, Prussian blue analogues, and polyanion materials were computationally screened for the discovery of highly stable RAZIB cathode materials. The structural, electrochemical, and chemical properties of the materials were respectively evaluated through an investigation of the available Zn$^{2+}$ percolation paths in the crystal structure, the stability of the material in aqueous media under RAZIB operation conditions, and the attained transition metal oxidation state during cycling. The transition metal oxidation state and intercalating ion coordination environment were determined to govern the magnitude of the calculated intercalation potential, with this finding directly supporting the development of batteries with high operation potentials. Finally, 10 previously unexplored materials were identified with leading metrics for operation as RAZIB cathode materials, such as high Zn$^{2+}$ (de)intercalation potential, electrochemical stability, theoretical gravimetric capacity, and energy density, being here proposed for experimental testing. The materials identified in this study demonstrate a guide for advancing the available cathode materials for RAZIB, and help expedite the establishment of RAZIB as a commercially viable technology for grid-scale energy storage. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_10236 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Computational discovery of cathode materials for rechargeable aqueous zinc-ion batteries Miliante, Caio Miranda Adams, Brian D. Higgins, Drew Rubel, Oleg Materials Science Rechargeable aqueous zinc-ion batteries (RAZIBs) attract considerable scientific and commercial interest for deployment in grid-scale energy storage due to higher safety and lower manufacturing cost when compared to lithium-ion batteries. However, currently studied cathode materials suffer from severe capacity fade when cycling at rates appropriate for grid-scale applications ($<$ C/2), which hampers the commercialization of RAZIBs. To address the present limitation on cathode material availability, more than 2000 previously synthesized oxides, chalcogenides, Prussian blue analogues, and polyanion materials were computationally screened for the discovery of highly stable RAZIB cathode materials. The structural, electrochemical, and chemical properties of the materials were respectively evaluated through an investigation of the available Zn$^{2+}$ percolation paths in the crystal structure, the stability of the material in aqueous media under RAZIB operation conditions, and the attained transition metal oxidation state during cycling. The transition metal oxidation state and intercalating ion coordination environment were determined to govern the magnitude of the calculated intercalation potential, with this finding directly supporting the development of batteries with high operation potentials. Finally, 10 previously unexplored materials were identified with leading metrics for operation as RAZIB cathode materials, such as high Zn$^{2+}$ (de)intercalation potential, electrochemical stability, theoretical gravimetric capacity, and energy density, being here proposed for experimental testing. The materials identified in this study demonstrate a guide for advancing the available cathode materials for RAZIB, and help expedite the establishment of RAZIB as a commercially viable technology for grid-scale energy storage. |
| title | Computational discovery of cathode materials for rechargeable aqueous zinc-ion batteries |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.10236 |