| 학회 |
한국재료학회 |
| 학술대회 |
2012년 가을 (11/07 ~ 11/09, 라카이샌드파인 리조트) |
| 권호 |
18권 2호 |
| 발표분야 |
C. 에너지/환경 재료(Energy and Environmental Materials) |
| 제목 |
Electronic structure and chemical bonding of Li1.1Nb0.9O2-y as a negative electrode material for lithium secondary batteries |
| 초록 |
An oxide, Li1.1Nb0.9O2-y is proposed as a novel active material for the negative electrode of lithium secondary batteries. The material was selected by first principles calculation and its real properties as a negative electrode were measured after it was synthesized by solid state reactions. The electronic structure and chemical bonding of the Li1.1V0.9O2−y(R-3m) and Li1.1Nb0.9O2−y(P63/mmc) were studied by two kinds of first-principles calculations: molecular orbital (MO) calculations by the DV-Xα method and the ab initio total-energy and molecular dynamics program VASP (Vienna Ab-initio Simulation Package). Mulliken’s population analysis was thoroughly conducted to examine the net charge as well as the magnitude of covalent bonding. Mulliken’s charge of Li in Li1.1V0.9O2-y(R-3m) and Li1.1Nb0.9O2-y(P63/mmc) and the BOP value for Li–O and V–O are different in their structures. |
| 저자 |
김양수1, 정순기2, 윤일주3, 이상로4, 원대희5
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| 소속 |
1한국기초과학지원(연), 2순천향대, 3삼성SDI, 4(주)에이원, 5순천대 |
| 키워드 |
전자상태계산; 화학결합; DFT; DV-Xalpha; 음극활물질
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| E-Mail |
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