Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, o...
| Principais autores: | , , , |
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| Outros Autores: | |
| Formato: | Artigo |
| Idioma: | en_US |
| Publicado em: |
American Chemical Society (ACS)
2013
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| Acesso em linha: | http://hdl.handle.net/1721.1/80303 |
| _version_ | 1826197854514839552 |
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| author | Mueller, Timothy K. Hautier, Geoffroy Jain, Anubhav Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science |
| author_facet | Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science Mueller, Timothy K. Hautier, Geoffroy Jain, Anubhav Ceder, Gerbrand |
| author_sort | Mueller, Timothy K. |
| collection | MIT |
| description | Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO[subscript 4]), LiV(PO[subscript 4])F, and LiFe(SO[subscript 4])F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redox-active metal. |
| first_indexed | 2024-09-23T10:54:31Z |
| format | Article |
| id | mit-1721.1/80303 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:54:31Z |
| publishDate | 2013 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/803032022-09-27T15:51:45Z Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing Mueller, Timothy K. Hautier, Geoffroy Jain, Anubhav Ceder, Gerbrand Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Mueller, Timothy K. Hautier, Geoffroy Jain, Anubhav Ceder, Gerbrand Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO[subscript 4]), LiV(PO[subscript 4])F, and LiFe(SO[subscript 4])F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redox-active metal. National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (Award DMR-0819762) 2013-08-27T16:17:35Z 2013-08-27T16:17:35Z 2011-08 2011-08 Article http://purl.org/eprint/type/JournalArticle 0897-4756 1520-5002 http://hdl.handle.net/1721.1/80303 Mueller, Tim, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. “Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing.” Chemistry of Materials 23, no. 17 (September 13, 2011): 3854-3862. en_US http://dx.doi.org/10.1021/cm200753g Chemistry of Materials Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf American Chemical Society (ACS) Prof. Ceder via Angie Locknar |
| spellingShingle | Mueller, Timothy K. Hautier, Geoffroy Jain, Anubhav Ceder, Gerbrand Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title | Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title_full | Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title_fullStr | Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title_full_unstemmed | Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title_short | Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing |
| title_sort | evaluation of tavorite structured cathode materials for lithium ion batteries using high throughput computing |
| url | http://hdl.handle.net/1721.1/80303 |
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