Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations
We present an analysis of the thermal reduction of delithiated LiMnPO[subscript 4] and LiFePO[subscript 4] based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO[subscript 4] decomposes at a much lower temperature t...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | en_US |
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Elsevier B.V.
2012
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| Online Access: | http://hdl.handle.net/1721.1/69654 |
| _version_ | 1826200110883667968 |
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| author | Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, ByoungWoo Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, ByoungWoo Ceder, Gerbrand |
| author_sort | Ong, Shyue Ping |
| collection | MIT |
| description | We present an analysis of the thermal reduction of delithiated LiMnPO[subscript 4] and LiFePO[subscript 4] based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO[subscript 4] decomposes at a much lower temperature than FePO[subscript 4], thereby potentially posing larger safety issues for LiMnPO[subscript 4] cathodes. We find that while substantial oxygen is released as MnPO[subscript 4] reduces to Mn[subscript 2]P[subscript 2]O[subscript 7], the mixed valence phases that form in the decomposition process of FePO[subscript 4] limit the amount of oxygen evolved. |
| first_indexed | 2024-09-23T11:31:20Z |
| format | Article |
| id | mit-1721.1/69654 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:31:20Z |
| publishDate | 2012 |
| publisher | Elsevier B.V. |
| record_format | dspace |
| spelling | mit-1721.1/696542022-09-27T20:04:46Z Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, ByoungWoo Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Ceder, Gerbrand Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, ByoungWoo We present an analysis of the thermal reduction of delithiated LiMnPO[subscript 4] and LiFePO[subscript 4] based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO[subscript 4] decomposes at a much lower temperature than FePO[subscript 4], thereby potentially posing larger safety issues for LiMnPO[subscript 4] cathodes. We find that while substantial oxygen is released as MnPO[subscript 4] reduces to Mn[subscript 2]P[subscript 2]O[subscript 7], the mixed valence phases that form in the decomposition process of FePO[subscript 4] limit the amount of oxygen evolved. United States. Dept. of Energy (Contract No. DE-FG02-05ER46253) United States. Dept. of Energy (Contract No. DE-FG02-97ER25308) National Science Foundation (U.S.) (Grant No. DMR-0606276) Umicore Group Robert Bosch GmbH 2012-03-14T19:25:21Z 2012-03-14T19:25:21Z 2010-03 2009-12 Article http://purl.org/eprint/type/JournalArticle 1388-2481 http://hdl.handle.net/1721.1/69654 Ong, Shyue Ping et al. “Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe, Mn) Cathodes Investigated Using First Principles Calculations.” Electrochemistry Communications 12.3 (2010): 427–430. en_US http://dx.doi.org/10.1016/j.elecom.2010.01.010 Electrochemistry Communications Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf Elsevier B.V. Prof. Ceder via Angie Locknar |
| spellingShingle | Ong, Shyue Ping Jain, Anubhav Hautier, Geoffroy Kang, ByoungWoo Ceder, Gerbrand Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title | Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title_full | Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title_fullStr | Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title_full_unstemmed | Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title_short | Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations |
| title_sort | thermal stabilities of delithiated olivine mpo subscript 4 m fe mn cathodes investigated using first principles calculations |
| url | http://hdl.handle.net/1721.1/69654 |
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