Computational discovery of Mg-based garnet structures with enhanced battery performance
In the burgeoning landscape of power source technologies, Mg-ion batteries have emerged as a promising alternative to the widely used Li-ion batteries due to the large natural abundance and divalence of magnesium. As an attempt to develop working Mg-ion batteries, for which securing efficient cathod...
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Elsevier
2025-08-01
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| Series: | Materials Today Advances |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590049825000487 |
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| author | Sanghyun Kim Joo-Hyoung Lee |
| author_facet | Sanghyun Kim Joo-Hyoung Lee |
| author_sort | Sanghyun Kim |
| collection | DOAJ |
| description | In the burgeoning landscape of power source technologies, Mg-ion batteries have emerged as a promising alternative to the widely used Li-ion batteries due to the large natural abundance and divalence of magnesium. As an attempt to develop working Mg-ion batteries, for which securing efficient cathode materials with high energy density and ion mobility is crucial, we carry out electronic structure calculations based on density functional theory (DFT) to uncover high-performance garnet-type cathode materials, Mg3V1.5Cr3.5O12 (MVCO) and Mg3V3Mn2O12 (MVMO), for efficient Mg-ion batteries. Our DFT calculations demonstrate that MVCO (MVMO) not only achieves a high average voltage of 2.79V (2.69V) and energy density of 856 Wh/kg (821 Wh/kg) but also presents small volume change of 4.5 % (4 %) and low ion migration barrier of 395 meV (190 meV). It is further found out that although oxygen atoms participate in the redox reaction during the (de)intercalation process, the strong orbital hybridization between oxygen and transition metal elements prevents forming (O-O)n− dimers and thus oxygen release is likely to be suppressed, ensuring structural stability. Combined with high likelihood of successful synthesizability as is evidenced through comparison with the amorphous limits, these materials properties make the proposed garnet-structured magnesium compounds appealing candidates for post-Li energy storage solutions. |
| format | Article |
| id | doaj-art-4f70a91d73fe4c4bbb8cab02043dd112 |
| institution | Kabale University |
| issn | 2590-0498 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials Today Advances |
| spelling | doaj-art-4f70a91d73fe4c4bbb8cab02043dd1122025-08-20T04:00:45ZengElsevierMaterials Today Advances2590-04982025-08-012710060310.1016/j.mtadv.2025.100603Computational discovery of Mg-based garnet structures with enhanced battery performanceSanghyun Kim0Joo-Hyoung Lee1Department of Materials Science and Engineering, Gwangju Institute of Science and Technology (GIST), Buk-gu, Gwangju, 61005, South KoreaCorresponding author.; Department of Materials Science and Engineering, Gwangju Institute of Science and Technology (GIST), Buk-gu, Gwangju, 61005, South KoreaIn the burgeoning landscape of power source technologies, Mg-ion batteries have emerged as a promising alternative to the widely used Li-ion batteries due to the large natural abundance and divalence of magnesium. As an attempt to develop working Mg-ion batteries, for which securing efficient cathode materials with high energy density and ion mobility is crucial, we carry out electronic structure calculations based on density functional theory (DFT) to uncover high-performance garnet-type cathode materials, Mg3V1.5Cr3.5O12 (MVCO) and Mg3V3Mn2O12 (MVMO), for efficient Mg-ion batteries. Our DFT calculations demonstrate that MVCO (MVMO) not only achieves a high average voltage of 2.79V (2.69V) and energy density of 856 Wh/kg (821 Wh/kg) but also presents small volume change of 4.5 % (4 %) and low ion migration barrier of 395 meV (190 meV). It is further found out that although oxygen atoms participate in the redox reaction during the (de)intercalation process, the strong orbital hybridization between oxygen and transition metal elements prevents forming (O-O)n− dimers and thus oxygen release is likely to be suppressed, ensuring structural stability. Combined with high likelihood of successful synthesizability as is evidenced through comparison with the amorphous limits, these materials properties make the proposed garnet-structured magnesium compounds appealing candidates for post-Li energy storage solutions.http://www.sciencedirect.com/science/article/pii/S2590049825000487Multivalent cathode active materialMg-ion batteryDensity functional theoryHigh performance electrode |
| spellingShingle | Sanghyun Kim Joo-Hyoung Lee Computational discovery of Mg-based garnet structures with enhanced battery performance Materials Today Advances Multivalent cathode active material Mg-ion battery Density functional theory High performance electrode |
| title | Computational discovery of Mg-based garnet structures with enhanced battery performance |
| title_full | Computational discovery of Mg-based garnet structures with enhanced battery performance |
| title_fullStr | Computational discovery of Mg-based garnet structures with enhanced battery performance |
| title_full_unstemmed | Computational discovery of Mg-based garnet structures with enhanced battery performance |
| title_short | Computational discovery of Mg-based garnet structures with enhanced battery performance |
| title_sort | computational discovery of mg based garnet structures with enhanced battery performance |
| topic | Multivalent cathode active material Mg-ion battery Density functional theory High performance electrode |
| url | http://www.sciencedirect.com/science/article/pii/S2590049825000487 |
| work_keys_str_mv | AT sanghyunkim computationaldiscoveryofmgbasedgarnetstructureswithenhancedbatteryperformance AT joohyounglee computationaldiscoveryofmgbasedgarnetstructureswithenhancedbatteryperformance |