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

作　　者：林雪玲[1] 陈治鹏[1] 潘凤春[1] 陈焕铭[1] Lin Xueling Chen Zhipeng Pan Fengchun Chen Huanming(School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China)

机构地区：[1]宁夏大学物理与电子电气工程学院,宁夏银川750021

出　　处：《宁夏大学学报（自然科学版）》2016年第3期332-338,共7页Journal of Ningxia University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(11662014);宁夏高等学校科学技术研究基金资助项目(NGY2014048)

摘　　要：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.

关 键 词：第一性原理计算 GD掺杂 LI4TI5O12 电化学特性 

分 类 号：TM911[电气工程—电力电子与电力传动]