中文摘要：

This paper investigates Mn-doped LiCoPO 4 material using first-principles calculations.Results indicate that the volume change of LiMn x Co 1 x PO 4 to Mn x Co 1 x PO 4 is smaller than that of undoped LiCoPO 4,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 LiCoPO 4.It is shown that the redox couple Mn 3+ /Mn 2+ can be observed with increasing Mn content.Therefore,the Mn ion displays some electrochemical activity during discharge/charge of LiMn x Co 1 x PO 4 due to the coexistence of Co and Mn.

英文摘要：

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.