Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries
Development of high-performance lithium-ion batteries (LIBs) is boosted by the needs of the modern automotive industry and the wide expansion of all kinds of electronic devices. First of all, improvements should be associated with an increase in the specific capacity and charging rate as well as the...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-01-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/16/2/704 |
| _version_ | 1797439232683278336 |
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| author | Alexander Galashev |
| author_facet | Alexander Galashev |
| author_sort | Alexander Galashev |
| collection | DOAJ |
| description | Development of high-performance lithium-ion batteries (LIBs) is boosted by the needs of the modern automotive industry and the wide expansion of all kinds of electronic devices. First of all, improvements should be associated with an increase in the specific capacity and charging rate as well as the cyclic stability of electrode materials. The complexity of experimental anode material selection is now the main limiting factor in improving LIB performance. Computer selection of anode materials based on first-principles and classical molecular dynamics modeling can be considered as the main paths to success. However, even combined anodes cannot always provide high LIB characteristics and it is necessary to resort to their alloying. Transmutation neutron doping (NTD) is the most appropriate way to improve the properties of thin film silicon anodes. In this review, the effectiveness of the NTD procedure for silicene/graphite (nickel) anodes is shown. With moderate P doping (up to 6%), the increase in the capacity of a silicene channel on a Ni substrate can be 15–20%, while maintaining the safety margin of silicene during cycling. This review can serve as a starting point for meaningful selection and optimization of the performance of anode materials. |
| first_indexed | 2024-03-09T11:49:48Z |
| format | Article |
| id | doaj.art-cb58f0431f5b4e2383a5408eacc9998b |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T11:49:48Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-cb58f0431f5b4e2383a5408eacc9998b2023-11-30T23:17:01ZengMDPI AGMaterials1996-19442023-01-0116270410.3390/ma16020704Computational Modeling of Doped 2D Anode Materials for Lithium-Ion BatteriesAlexander Galashev0Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Akademicheskaya Str. 20, Yekaterinburg 620066, RussiaDevelopment of high-performance lithium-ion batteries (LIBs) is boosted by the needs of the modern automotive industry and the wide expansion of all kinds of electronic devices. First of all, improvements should be associated with an increase in the specific capacity and charging rate as well as the cyclic stability of electrode materials. The complexity of experimental anode material selection is now the main limiting factor in improving LIB performance. Computer selection of anode materials based on first-principles and classical molecular dynamics modeling can be considered as the main paths to success. However, even combined anodes cannot always provide high LIB characteristics and it is necessary to resort to their alloying. Transmutation neutron doping (NTD) is the most appropriate way to improve the properties of thin film silicon anodes. In this review, the effectiveness of the NTD procedure for silicene/graphite (nickel) anodes is shown. With moderate P doping (up to 6%), the increase in the capacity of a silicene channel on a Ni substrate can be 15–20%, while maintaining the safety margin of silicene during cycling. This review can serve as a starting point for meaningful selection and optimization of the performance of anode materials.https://www.mdpi.com/1996-1944/16/2/704copperfirst-principle calculationsgraphitelithium ion batterymolecular dynamicsnickel |
| spellingShingle | Alexander Galashev Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries Materials copper first-principle calculations graphite lithium ion battery molecular dynamics nickel |
| title | Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries |
| title_full | Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries |
| title_fullStr | Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries |
| title_full_unstemmed | Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries |
| title_short | Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries |
| title_sort | computational modeling of doped 2d anode materials for lithium ion batteries |
| topic | copper first-principle calculations graphite lithium ion battery molecular dynamics nickel |
| url | https://www.mdpi.com/1996-1944/16/2/704 |
| work_keys_str_mv | AT alexandergalashev computationalmodelingofdoped2danodematerialsforlithiumionbatteries |