본 연구는 밀도 범함수 이론을 이용하여 Li이온전지에 사용되는 Li코발트 산화물에서의 Li이온 삽입 전압과 전도에 관한 것이다. Li이온은 Li코발트 산화물 원자구조의 각 층을 1개씩 채우거나 한 층을 다 채우고 다음 층을 채울 수 있다. 평균 삽입 전압은 3.48V로 동일하나, 전자가 후자보다 더 유리하였다. 격자상수 c는 Li농도가 0.25보다 작을 때는 증가하였으나, 0.25보다 클 때는 감소하였다. Li농도가 증가하면, Li코발트 산화물에서의 Li이온 전도를 위한 에너지 장벽은 증가하였다. Li이온전지가 방전 중 출력 전압이 낮아지는 현상은 Li농도 증가에 따른 삽입 전압의 감소와 전도 에너지 장벽의 증가로 설명할 수 있었다.
We performed a density functional theory study to investigate the intercalation voltage and lithium ion conduction in lithium cobalt oxide for lithium ion battery as a function of the lithium concentration. There were two methods for the intercalation of lithium ions; the intercalation of a lithium ion at a time in the individual layer and the intercalation of lithium ions in all the sites of one layer after all the sites of another layer. The average intercalation voltage was the same value, 3.48 V. However, we found the former method was more favorable than the latter method. The lattice parameter c was increased as the increase of the lithium concentration in the range of x < 0.25 while it was decreased as increase of the lithium concentration in the range of x > 0.25. The energy barrier for the conduction of lithium ion in lithium cobalt oxide was increased as the lithium concentration was increased. We demonstrated that the decrease of the intercalation voltage and increase of the energy barrier as the increase of the lithium concentration caused lower output voltage during the discharge of the lithium ion battery.
