First-principles studies of Mn-doped LiCoPO4

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

中国物理B ›› 2011, Vol. 20 ›› Issue (1): 18201-018201.doi: 10.1088/1674-1056/20/1/018201

First-principles studies of Mn-doped LiCoPO₄

赵彦明¹, 赵宇军¹, 林志萍²

(1)Department of Physics, South China University of Technology, Guangzhou 510640, China; (2)Department of Physics, South China University of Technology, Guangzhou 510640, China;School of Physics, Guangdong University of Technology, Guangzhou 510090, China

收稿日期:2009-11-20 修回日期:2010-06-07 出版日期:2011-01-15 发布日期:2011-01-15
基金资助:
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).

First-principles studies of Mn-doped LiCoPO₄

Lin Zhi-Ping(林志萍)^a)b), Zhao Yan-Ming(赵彦明)^a)†, and Zhao Yu-Jun(赵宇军)^a)

^a Department of Physics, South China University of Technology, Guangzhou 510640, China; ^b School of Physics, Guangdong University of Technology, Guangzhou 510090, China

Received:2009-11-20 Revised:2010-06-07 Online:2011-01-15 Published:2011-01-15
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: first-principles calculation, electrochemical activity doping

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.

Key words: first-principles calculation, electrochemical activity doping

中图分类号: (Lithium-ion batteries)

82.47.Aa

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)

林志萍, 赵彦明, 赵宇军. First-principles studies of Mn-doped LiCoPO₄[J]. 中国物理B, 2011, 20(1): 18201-018201.

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[J]. Chin. Phys. B, 2011, 20(1): 18201-018201.

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First-principles studies of Mn-doped LiCoPO₄

First-principles studies of Mn-doped LiCoPO₄

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