First-principles studies of Mn-doped LiCoPO4
This paper investigates Mn-doped LiCoPO4 material using first-principles calculations. Results indicate that the volume change of LiMnxCo1-xPO4 to MnxCo1-xPO4 is smaller than that of undoped LiCoPO4, which is responsible for the excellent tolerance of repeated cycling in lithium ion batteries. Combi...
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| Published in | Chinese physics B Vol. 20; no. 1; pp. 653 - 658 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
2011
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/20/1/018201 |
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| Abstract | This paper investigates Mn-doped LiCoPO4 material using first-principles calculations. Results indicate that the volume change of LiMnxCo1-xPO4 to MnxCo1-xPO4 is smaller than that of undoped LiCoPO4, which is responsible for the excellent tolerance of repeated cycling in lithium ion batteries. Combining first-principles calculations with basic thermodynamics, we calculate the average intercalation voltage of Mn-doped LiCoPO4. It is shown that the redox couple Mn3＋/Mn2＋ can be observed with increasing Mn content. Therefore, the Mn ion displays some electrochemical activity during discharge/charge of LiMnxCo1-xPO4 due to the coexistence of Co and Mn. |
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| AbstractList | This paper investigates Mn-doped LiCoPO4 material using first-principles calculations. Results indicate that the volume change of LiMnxCo1-xPO4 to MnxCo1-xPO4 is smaller than that of undoped LiCoPO4, which is responsible for the excellent tolerance of repeated cycling in lithium ion batteries. Combining first-principles calculations with basic thermodynamics, we calculate the average intercalation voltage of Mn-doped LiCoPO4. It is shown that the redox couple Mn3＋/Mn2＋ can be observed with increasing Mn content. Therefore, the Mn ion displays some electrochemical activity during discharge/charge of LiMnxCo1-xPO4 due to the coexistence of Co and Mn. |
| Author | 林志萍 赵彦明 赵宇军 |
| AuthorAffiliation | Department of Physics, South China University of Technology, Guangzhou 510640, China School of Physics, Guangdong University of Technology, Guangzhou 510090, China |
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| Notes | first-principles calculation, electrochemical activity doping TN304.22 11-5639/O4 O561.2 |
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| Snippet | This paper investigates Mn-doped LiCoPO4 material using first-principles calculations. Results indicate that the volume change of LiMnxCo1-xPO4 to MnxCo1-xPO4... |
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| StartPage | 653 |
| SubjectTerms | Mn掺杂 材料使用 热力学计算 电化学活性 第一原理计算 第一性原理 锂离子电池 锰掺杂 |
| Title | First-principles studies of Mn-doped LiCoPO4 |
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