钾盐对铝电解碳素阴极材料性能的影响

Effect of Potassium Salt on Properties of Carbon Cathode for Aluminum Electrolysis

为了研究碱金属对铝电解碳素阴极材料性能的影响,基于密度泛函理论,采用第一性原理的方法计算了铝电解阴极材料嵌钾的电子结构和力学性能。通过自行集成的铝电解阴极材料膨胀在线测试系统,从原子尺度研究了阴极炭块的膨胀。研究结果表明:随着钾原子的嵌入,C-K相互作用增强。石墨嵌钾导致C32K在费米能级附近的能态数目增加,增强了电子导电性。石墨嵌钾之后结构稳定性变差,阴极炭块嵌钾的理论计算结果与试验基本一致。

In order to study the effect of alkali metal on the properties of the carbon cathode for aluminum electrolysis,the electronic structure and mechanical properties of the carbon cathode for aluminum electrolysis with potassium were investigated by first principle calculations based on density functional theory.The expansion of cathode carbon materials was studied at atomic scale by the self-integrated aluminum electrolytic cathode material expansion online test system.The results show that the interaction between C-K increases with the intercalation of K atoms.The number of C32 K at the Fermi level increases in the process of K inserting into graphite,and the electrical conductivity is enhanced.The structural stability deteriorates in the process of K inserting into graphite.The theoretical results of carbon cathode materials by K is consistent with that of experiment.