锂硫电池正极材料Fe_(3)O_(4)以及掺杂改性的第一性原理研究

Study on the First-principles of Fe_(3)O_(4) and Doping Modification of Lithium-Sulfur Batteries

为寻找合适的锂硫电池正极材料,依据第一性原理,研究了电极材料(Fe_(3)O_(4)和N/Fe_(3)O_(4))与多硫锂化合物之间的作用,通过分析吸附能、态密度、键长变化与扩散能垒等性质发现,N/Fe_(3)O_(4)相较于前者表现出较大的吸附能、高费米能级数值、良好的导电性和较低的离子扩散能垒,促进了锂硫化合物的转换。Fe_(3)O_(4)可以通过精确N原子掺杂制备非常有效的锂硫电池正极材料,且N/Fe_(3)O_(4)可能是一种理想的锂硫电池正极材料,为开发类似的锂硫电池正极材料提供了参考。

In order to find the anode material of lithium-sulfur batteries,according to the first-principles,the study explores the interaction between electrode materials(Fe_(3)O_(4) and N/Fe_(3)O_(4))and polysulfide lithium compounds.By analyzing the properties of adsorption energy,state density,bond length change and diffusion energy barrier,it is found that N/Fe_(3)O_(4) has higher adsorption energy,higher fermi level value,better conductivity and lower ionic diffusion energy barrier than the former,and promotes the conversion of lithium sulfur compounds.Fe_(3)O_(4) can be precisely doped with N atoms to prepare a very effective cathode material for lithium-sulfur batteries,and N/Fe_(3)O_(4) may be an ideal cathode material for lithium-sulfur batteries.The study can provide reference for the development of similar lithium-sulfur battery cathode materials.