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通过第一性原理计算发现这些传统的铁基超导层状材料(Fe As)不仅十分适合作为锂离子电池负极,同时它们还具有1 044 mA h/g的高理论容量,几乎是传统石墨负极材料的三倍容量.计算证实,在第一次充电过程中,Li/Fe As将首先通过两步转换反应形成最终产物Li3As和Fe.在接下来的放-充电过程中则主要通过As和锂离子之间的合金化反应来实现电池的可持续充放电,其电化学平台分别为0.77 V和1.66 V,这与硅负极材料的合金化反应机理十分类似.鉴于这类材料高的能量密度及好的动力学性能,我们有理由相信铁基超导层状材料可以作为一种复杂功能化的电极材料而应用于未来的电池储能系统.
First-principles calculations revealed that these conventional Fe-based superconducting layered materials (FeAs) are not only well suited as negative electrodes for Li-ion batteries, but they also have a high theoretical capacity of 1 044 mA h / g, almost the same as the conventional graphite negative Three times the capacity of the material. Calculations confirm that during the first charge, Li / Fe As will first undergo a two-step conversion reaction to form the final products Li3As and Fe. In the subsequent charge-discharge process, Ion alloying reaction to achieve the sustainable charge and discharge of the battery, the electrochemical platform were 0.77 V and 1.66 V, which is very similar to the alloying reaction mechanism of silicon anode material.In view of the high energy density of these materials and Good kinetic properties, we have reason to believe that iron-based superconducting layered materials can be used as a complex functionalized electrode materials for future battery energy storage systems.