^pof;
Materials;
Science;
and;
Engineering,;
University;
of;
Science;
and;
Technology;
Beijing,;
Beijing;
100083,;
China;
^pof;
Engineering;
Science;
and;
Materials,;
University;
of;
Puerto;
Rico,;
Mayaguez,;
PR;
00681-9044,;
USA;
第一原理计算; 电池材料; 平均电压; 锂离子; 锂化; LiMn204; 密度泛函理论; 电化学反应;