| 학회 |
한국재료학회 |
| 학술대회 |
2013년 봄 (05/23 ~ 05/24, 여수 엠블호텔(THE MVL)) |
| 권호 |
19권 1호 |
| 발표분야 |
제24회 신소재 심포지엄-리튬이온 이차전지용 나노재료 |
| 제목 |
First-principle interpretation of surface of layer-structured cathode materials of LIBs |
| 초록 |
Interpretation of properties related to surface is important for nanoparticles because of their large surface area. This study focuses on the surface energy and the effect on the particle morphology of layer-structured materials which are used for cathode of lithium ion batteries (LIBs): LiNiO2 (LNO)-based layered materials for use as cathodes in lithium ion batteries generally take the form of agglomerates composed of small particles. Such morphologies produce low electrode densities compared with LiCoO2 (LCO). In this study, the surface energies of various LNO and LCO crystal facets were calculated, and the morphological characteristics of the materials were interpreted based on these results. Crystal models were constructed and the energy of each facet was calculated using density functional theory methods. The chemical mechanisms underlying the atomic structure at each type of facet surface were analyzed using molecular orbital methods. All facet planes yielded surface energies for LNO that were lower than those for LCO. Atoms in the LNO crystal were found to be less ionized than in LCO, which provided weaker ionic bonding and a lower surface energy. The surface energy was proposed to be the main driving force underlying the morphological differences between LNO and LCO. |
| 저자 |
김용선 |
| 소속 |
인하대 |
| 키워드 |
Lithium ion battery; Cathode material; Surface; Morphology
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| E-Mail |
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