Citation: ZHU Yan-Rong, XIE Ying, YI Ting-Feng, ZENG Yuan-Yuan, ZHU Rong-Sun. Electronic Structure of LiMnPO₄ Positive-Electrode Material for Lithium-Ion Battery[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(3): 523-527. doi: 10.3969/j.issn.1001-4861.2013.00.119 shu

Electronic Structure of LiMnPO₄ Positive-Electrode Material for Lithium-Ion Battery

1.
1. School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, China;

Received Date: 8 October 2012
Available Online: 8 December 2012
Fund Project: 国家自然科学基金(No.51274002,50902001) (No.51274002,50902001)中国博士后科学基金(No.2012M520749) (No.2012M520749)浙江省博士后科研择优资助项目(No.Bsh1201013) 和安徽工业大学创新团队(No.TD201202)资助项目。 (No.Bsh1201013) 和安徽工业大学创新团队(No.TD201202)

The electronic structure of LiMnPO₄ positive electrode material for lithium ion battery was calculated by the first principles method based on the density functional theory (DFT). The calculated results demonstrate that the change for the atomic populations of O and P is slight, and the transfer of electrons to the metal atoms is obviously strengthened after the intercalation of Li⁺ ions. There is a weak interaction between Li⁺ ions and O^2- ions, and the obtained electric charge of oxygen atom reduces, and then the atomic population decreases after deintercalation of Li⁺ ions. As a result, lithium element exists in the LiMnPO₄ positive electrode material mainly in form of ions. In the LiMnPO₄ and MnPO₄, Mn atoms have magnetic properties, and the magnetic moment values are 4.78μ_B and 3.84μ_B, respectively. However, the magnetic properties of the rest atoms approximate to zero. For oxygen anion, with negative charge, and P and Mn is positive ion. There is an effective overlap between O2p, P3s, P3p orbits and Mn3d, O2p orbits, and then forms the covalent bonds. During the discharge, the electrons enter the positive electrode from external circuit, and most of the electrons mainly fill in the Mn atoms.
- lithium-ion battery;positive-electrode material;LiMnPO₄;electronic structure;density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Electronic Structure of LiMnPO4 Positive-Electrode Material for Lithium-Ion Battery

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通讯作者: 陈斌, bchen63@163.com

Electronic Structure of LiMnPO₄ Positive-Electrode Material for Lithium-Ion Battery