High-energy density non-toxic cathodes based on LiMNbO4 (M = Ni, Co, Mn, Fe) composition for Li ion battery applications – density functional theory analysis

We report density functional theory studies on novel, non-toxic, high-voltage, and high-energy density cathode materials based on LiMNbO 4 (M = Mn, Fe, Co, Ni) composition exhibiting minimal (< 4%) volume strain, during redox process. It confirmed robust crystal structure sustaining volume change...

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Bibliographic Details
Published in:	Journal of materials research Vol. 40; no. 11; pp. 1669 - 1686
Main Authors:	Chakrabarti, Shamik, Thakur, A. K.
Format:	Journal Article
Language:	English
Published:	Cham Springer International Publishing 14.06.2025 Springer Nature B.V
Subjects:	Applied and Technical Physics Biomaterials Cathodes Chemistry and Materials Science Cobalt Composition Crystal structure Density functional theory Diffusion barriers Electric vehicles Electrode materials Electrodes Electrolytes Electronic structure Electrons Energy Inorganic Chemistry Ion migration Iron Lithium Lithium ions Manganese Materials Engineering Materials Science Nanotechnology Nickel Electronic structure Nb Intercalation Li Computation/computing Energy storage
ISSN:	0884-2914, 2044-5326
Online Access:	Get full text
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