| 학회 | 한국재료학회 |
| 학술대회 | 2005년 가을 (11/10 ~ 11/11, 한양대학교) |
| 권호 | 11권 2호 |
| 발표분야 | 에너지환경재료 |
| 제목 | 리튬 이차 전지용 양극 산화물의 양이온 첨가 효과에 따른 산화 환원 전위 이해 |
| 초록 | Recently, LiNi0.5Mn0.5O2 was introduced by Ohzuku et al. and Dahn et al. They suggested that the qverage oxidation state of Ni and Mn in LiNi0.5Mn0.5O2 are 2+ and 4+, respectively and the elecrtochemical reaction is mainly based on Ni2+/4+ redox couple between 2.5 and 4.3 V versus Li0. Because the electrochemically inactive Mn4+ provides structural stability by stable electronic configuration like Li2MnO3-NiO solid solution, the material shows a stable high capacity of about 150 mAh/g. However, One of its problems to overcome is its lower electronic conductivity, which results in a poor rate capability. Foreign metal doping is a well-established method to upgrade the electrochemical properties of cathode materials. General, there are two kinds in terms of the alien metal substitution. One is an equivalent substitution and the other is an unequivalent substitution. In this investigation we study the crystal and electronic structures of LiNi0.5Mn0.5O2 and LiNi1/3Mn1/3M1/3O2 where M is a 3+ other metal (Al3+and Co3+) was carried out using first principles calculations. Regarding to these results, possible solid-state redox reactions and intercaltion/deintercaltion voltages are systematically compared and summarized. |
| 저자 | 전영아, 김성관, 노광수 |
| 소속 | 한국과학기술원 |
| 키워드 | Li secondary battery; electronic structure; DV-Xa; VASP; redox potential |
