Abstract
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 (R-3m) and Li1.1Nb0.9O2−y (P63/mmc) and the BOP value for Li–O and V–O are different in their structures.
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Acknowledgments
This work was supported by KBSI grant (D34808) to Y.-S. Kim.
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Kim, YS. et al. (2015). Electronic Structure and Chemical Bonding of Li1.1Nb0.9O2−y as a Negative Electrode Material for Lithium Secondary Batteries. In: Ishii, T., Wakita, H., Ogasawara, K., Kim, YS. (eds) The DV-Xα Molecular-Orbital Calculation Method. Springer, Cham. https://doi.org/10.1007/978-3-319-11185-8_11
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DOI: https://doi.org/10.1007/978-3-319-11185-8_11
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