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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Summary: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 changes during redox action. Electronic structure indicated band gap (E g ) < 2.0 eV for LiMNbO 4, comparable and/or less than E g range ~ 1.7–2.7 eV or 3.8 eV for respective commercial cathodes LiCoO 2 , LiFePO 4 . The estimated electrochemical voltage is V ~ 5.21, 4.62, 4.05, and 3.63 V for M = Ni, Co, Mn, and Fe, respectively. The highest diffusion barrier of 0.439 eV was achieved for LiMnNbO 4 . Among the four cathodes in LiMNbO 4 , LiNiNbO 4 exhibited the highest energy density of ~ 627 Wh/kg, the least volume strain ~ 1.9%, lower E g  ~ 1.85 eV, and bi-directional (along a - and b -axis) diffusion path for Li + ion migration. Graphical abstract Schamatic of all the voltages of LiMNbO 4 , linear correlation between band-gap and voltages, simulated XRD of the phase obatined before and after charging and density of states of all LiMNbO 4
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ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-025-01604-9