Thermodynamic and Electrochemical Properties of the Li–Co–O and Li–Ni–O Systems
Thermodynamic and Electrochemical Properties of the Li–Co–O and Li–Ni–O Systems
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DOI：
10.1021/cm201964r
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发表时间：
2012-01
影响因子：
8.6
通讯作者：
Keke Chang;B. Hallstedt;D. Music
中科院分区：
文献类型：
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作者：
Keke Chang;B. Hallstedt;D. Music
本文采用从头计算和经验方法研究了锂离子电池中用作阴极的锂钴氧和锂镍氧体系。提出了一种基于从头计算的过渡金属氧化物生成焓的精确计算方法。利用得到的生成焓和经验熵数据，确定了Li-Co-O和Li-Ni-O体系中二元和三元氧化物的吉布斯能量函数。为了证明该热力学模型的准确性，我们计算了锂离子电池的电池电压。与以往的计算结果相比，我们的计算结果低估了锂离子电池的电池电压，与实验数据吻合得很好。本文的理论方法对于评价含锂过渡金属氧化物的热力学和电化学性能是可靠的。
The Li–Co–O and Li–Ni–O systems, used as cathodes in lithium ion batteries, have been investigated by means of ab initio calculations and empirical methods. An approach based on ab initio calculations to obtain accurate enthalpies of formation for transition metal oxides is proposed. With the obtained enthalpies of formation and the empirical entropy data, the Gibbs energy functions of the binary and ternary oxides in the Li–Co–O and Li–Ni–O systems are determined. To prove the accuracy of this thermodynamic model, we calculate the cell voltages of lithium ion batteries. Compared to the previously calculated results, which underestimate the cell voltages of lithium ion batteries, our calculations are in good agreement with the experimental data. The present theoretical approaches are reliable to evaluate the thermodynamic and electrochemical properties of lithium-containing transition metal oxides.