First-principles studies of Mn-doped LiCoPO4

• Published in: Chinese physics B Vol. 20; no. 1; pp. 653 - 658
• Main Author: 林志萍 赵彦明 赵宇军
• Format: Journal Article
• Language: English
• Published: IOP Publishing 2011
• 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
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/20/1/018201

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.