期刊
CHINESE PHYSICS B
卷 20, 期 1, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/20/1/018201
关键词
first-principles calculation; electrochemical activity doping
资金
- National Natural Science Foundation of China [50772039]
- Science and Technology Bureau of Guangdong Province, China [07118058]
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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