A comprehensive quantitative DFT procedure to evaluate rate-capability and electron conduction of intercalation electrode materials: Assessment of novel Li[Mi]1/3[Mj]1/3[Mk]1/3O2 electrodes as case studies

Yousefi-Mashhour, Hatef; Kalantarian, Mohammad Mahdi; Namiranian, Afshin

doi:10.1016/j.physb.2024.416035

Physica B: Condensed Matter

2024

DOI: 10.1016/j.physb.2024.416035

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A comprehensive quantitative DFT procedure to evaluate rate-capability and electron conduction of intercalation electrode materials: Assessment of novel Li[Mi]1/3[Mj]1/3[Mk]1/3O2 electrodes as case studies

Hatef Yousefi-Mashhour,

Mohammad Mahdi Kalantarian,

Afshin Namiranian

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2024

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Cited by 4 publications

References 110 publications

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Inherent Behavior of Electrode Materials of Lithium‐Ion Batteries

Safaeipour,

Shahpouri,

Kalantarian

et al. 2024

ChemPlusChem

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For independency from the fossil fuels and to save environment, we need to move toward the green energies, which requires better energy storage devices, especially for usage in electric vehicles. Li‐ion and beyond‐lithium insertion batteries are promising to this aim. However, they suffer from some inherent limitations which must be understood to allow their development and pave the way to find suitable energy storage alternatives. It is found that each positive or negative electrode material (cathode or anode) of the intercalation batteries has its own behavioral (charge‐discharge) properties. The modification of preparation parameters (composition, loading density, porosity, particle size, etc.) may improve some aspects of the electrode performance, but cannot change the intrinsic property of the electrode itself. Accordingly, these properties are called as the “inherent behavior characteristics” of the active material. It is concluded that the behavior of a specific electrode substance, even following different preparation routes, depends only on diffusion mechanisms. This work shows that the inherent electrode properties can be visualized by representation of current density vs. capacity.

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Inherent Behavior of Electrode Materials of Lithium‐Ion Batteries

Safaeipour,

Shahpouri,

Kalantarian

et al. 2024

ChemPlusChem

View full text Add to dashboard Cite

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Possible metal oxide cathode materials for Al-ion batteries: A first principle study

Hassani,

Yousefi-Mashhour,

Kalantarian

et al. 2024

Journal of Energy Storage

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An investigation to optimize charge-discharge properties of Na3V2O2(PO4)2F

Hashemabadi,

Safaeipour,

Kalantarian

2024

Nano-Structures & Nano-Objects

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A comprehensive quantitative DFT procedure to evaluate rate-capability and electron conduction of intercalation electrode materials: Assessment of novel Li[Mi]1/3[Mj]1/3[Mk]1/3O2 electrodes as case studies

Cited by 4 publications

References 110 publications

Inherent Behavior of Electrode Materials of Lithium‐Ion Batteries

Inherent Behavior of Electrode Materials of Lithium‐Ion Batteries

Possible metal oxide cathode materials for Al-ion batteries: A first principle study

An investigation to optimize charge-discharge properties of Na3V2O2(PO4)2F

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