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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Bibliographic Details
Published in:Chinese physics B 2011, Vol.20 (1), p.653-658
Main Author: 林志萍 赵彦明 赵宇军
Format: Article
Language:English
Subjects:
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
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Summary: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.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/1/018201