Gd掺杂Li_4Ti_5O_(12)电化学特性的第一性原理研究

Study on the First Principle of Gd-doped Li_4Ti_5O_(12) Electrochemical Characteristics

基于第一性原理计算,研究Gd掺杂的Li_4Ti_5O_(12)锂离子电池负极材料的电化学特性.Gd原子替代16d位的原子形成p型或n型的Li_4Ti_5O_(12),引入的空穴和电子有效提高Li_4Ti_5O_(12)材料的电导率,同时Gd的引入有效增大Li_4Ti_5O_(12)晶胞的晶格常数,从而加宽了Li离子在体系内的扩散通道,有利于Li离子的嵌入和脱出.作为一种零应变材料,Gd的掺杂有效提高Li_4Ti_5O_(12)锂离子电池负极材料的大倍率电流充放电性能、电池的充放电比容量以及材料循环性能的稳定性.

Based on the first-principle calculation,the article investigated the electrochemical properties of Gd-dope Li4Ti5O12 lithium ion battery negative electrode materials.Gd atom replaces 16 datom and forms P-shaped or N-shaped Li4Ti5O12,the introduced hole and electron will raise effectively the conductivity of Li4Ti5O12 material,meanwhile,the introduction of Gd will increase the lattice constant of Li4Ti5O12 lithium unit cell,and widen the diffusion path of Li ion in system accordingly,which is good for the implant and prolapse of Li ion.The mixture of Gd,as a kind of zero strain material,will effectively raise the large current charge and discharge properties of Li4Ti5O12 lithium ion battery cathode materials,the charge-discharge capacity of battery,and stability of material cycle performance.