Research of Density Functional Theory on the System Li_xMO_2(M=Co,Ni)

GAO Nong; GU Da-ming; LIU Hui

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Research of Density Functional Theory on the System Li_xMO_2(M=Co,Ni)

更新时间：2026-07-10

- Research of Density Functional Theory on the System Li_xMO_2(M=Co,Ni)
- Vol. 15, Issue 6, Pages: 9-12(2010)
- 作者机构：
  
  1. 黑龙江工程学院电子工程系
  2. 哈尔滨工业大学化学系
  3. 黑龙江工程学院材料与化学工程系
- 作者简介：
- 基金信息：
- DOI：
  CLC： TM912.9
- Published：2010
- 稿件说明：
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GAO Nong, GU Da-ming, LIU Hui. Research of Density Functional Theory on the System Li_xMO_2(M=Co,Ni)[J]. 2010, 15(6): 9-12.
DOI：

GAO Nong, GU Da-ming, LIU Hui. Research of Density Functional Theory on the System Li_xMO_2(M=Co,Ni)[J]. 2010, 15(6): 9-12. DOI：

摘要

LixNiO2作为锂离子二次电池正极材料已经得到相当广泛的实验研究

但理论上的探讨却相对滞后.本文采用第一性原理计算方法

结合实验结果

对LixMO2(M=Co

Ni)体系进行了计算.结果表明

纯相LiNiO2充电时

对Li+的脱出量应当有严格的限制.在x=0.5～1之间

LiNiO2的结构稳定性是可以与LiCoO2相比

而在0～0.5之间

LixNiO2体系明显发生较大的结构改变.可以通过掺杂方法增强x=0～0.5时体系结构稳定性.

Abstract

LiNiO2 is the cathode material for lithium-ion secondary batteries.While the experimental research on LiNiO2 has been done extensively

the theoretical study on this material is relatively inadequate.In this paper

the system of LixMO2(M=Co

Ni) is calculated based on First-Principles Calculation Method

combined with experimental data.The result shows that the amount of Li+deintercalation should be controlled strictly when the pure phase LixNiO2 is charged.When x=0.5～1

the structure stability of LixNiO2 is com...

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Related Institution

School of Mechanical and Power Engineering, Harbin University of Science and Technology, Key Laboratory of Advanced Manufacturing and Intelligent Technology, Ministry of Education

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School of Mathematics and Computer Engineering

Department of Mathematics

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