First-principles studies of Mn-doped LiCoPO4

doi:10.1088/1674-1056/20/1/018201

Abstract This paper investigates Mn-doped LiCoPO₄ material using first-principles calculations. Results indicate that the volume change of LiMn_xCo_1-xPO₄ to Mn_xCo_1-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 LiMn_xCo_1-xPO₄ due to the coexistence of Co and Mn.

Keywords: first-principles calculation electrochemical activity doping

Received: 20 November 2009
Revised: 07 June 2010
Accepted manuscript online:

PACS:	82.47.Aa	(Lithium-ion batteries)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Be	(Transition metals and alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50772039) and the Science and Technology Bureau of Guangdong Province, China (Grant No. 07118058).

Cite this article:

Lin Zhi-Ping(林志萍), Zhao Yan-Ming(赵彦明), and Zhao Yu-Jun(赵宇军) First-principles studies of Mn-doped LiCoPO₄ 2011 Chin. Phys. B 20 018201

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First-principles studies of Mn-doped LiCoPO₄