合成Si-M"活性-活性/非活性"体系,利用第二组元的成键特性降低Si负极材料的体积膨胀系数,被视为实现Si基负极材料商业化的有效方法.采用第一性原理平面波赝势法,对中间相Si-Co合金作为锂离子电池负极材料的嵌脱锂机理进行研究,预测材料的电化学特性.结果表明,Si2Co具有最低的体积膨胀系数以及最低的嵌锂形成能,嵌锂后形成的Li-Si键及Li-Co键单位键长电荷布居最小,具有最佳的电化学综合性能.
Synthesizing Si-M active-active/inactive systems is considered as useful way to decrease the volume expansion ratio of Si-based anode materials.In this paper, based on first-principle plane wave method, Si-Co alloy interphases were studied as anode materials for lithium ion batteries.The results showed that, among the Si-Co phases Si2Co exhibited the lowest volume expansion ratio and the lowest lithium intercalation formation energy.And the average charge population per unit bond length of the Li2Si2Co was the lowest one among the Si-Co phases.The phase Si2Co showed the best electrochemical performance.
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