An ab initio study of chlorine and fluorine doping on Li2FeSiO4 as cathode materials for Li-ion battery

Tahertalari, Maryam; Haghipour, Amir; Kalantarian, Mohammad Mahdi; Massoudi, Abouzar; Javaheri, Masoumeh

doi:10.1007/s41779-022-00767-6

Cited by 12 publications

(3 citation statements)

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“…In addition, the Ni-d, Cr-d, Znd, and O-2p orbitals show the blue, green, red, and yellow lines respectively, play an essential part in enhancing overall electrical conductivity. 39 While the d orbital area of Zn-Cr substituted LiNiO 2 reduces in the density of states for spin-down and Fermi energy states increases, suggesting that Zn-Cr substituted LiNiO 2 has a much greater conductivity than LiNiO 2 . The ion-doping process efficiently reduces the loss of oxygen ion charge by supplying electrons and modifying the orbital hybridization behavior.…”

Section: Resultsmentioning

confidence: 98%

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Usman,

Murtaza,

Ayyaz

et al. 2024

J. Electrochem. Soc.

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First-principles calculations are employed to investigate the structural, electronic, magnetic, thermoelectric, and electrochemical characteristics of Nickel-rich layered cathodes by substitution of Zn and Cr such as LiNi1-x-yZnyCrxO2 (with x= 0.00, 0.16 and 0.32, y = 0.00 and 0.16). The structure of pure LiNiO2 and substituted are organized in a trigonal arrangement inside the P3m1 space group. Using PBE-GGA approximation, the spin-polarized calculation of pure LiNiO2 in a spin-down channel exhibits a band gap of 0.48 eV. Whereas Zn and Cr substitution results in the band gap reduction to zero, and metallic behavior is observed. Electronic charge density calculation Ni(Zn, Cr)-O reveals covalent bonding. In electrochemical investigation, by the increasing substitution concentration of Zn and Cr in LiNi1-x-yZnyCrxO2 significant improvements are observed at 4.65-3.89 V potential with a good theoretical discharge capacity of 48-246 mAhg-1. The exchange constants N∘α and N∘β demonstrate negative values that validate the ferromagnetic nature of substituted material. The thermoelectric parameters have been determined using the BoltzTraP code and the highest ZT value of 0.35 is obtained for LiNi0.52Zn0.16Cr0.32O2. These results offer a new perspective of doping techniques for nickel-rich cathode materials, providing helpful insight for the development of high-performance cathodes for lithium-ion battery applications

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Section: Resultsmentioning

confidence: 98%

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Usman,

Murtaza,

Ayyaz

et al. 2024

J. Electrochem. Soc.

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“…In fact, to improve this materials' properties as well as their charge/discharge behaviour, it is important to find the relation between the active materials' properties and functional characteristics. [5][6][7][8] It is vital to develop simple mathematical relationships and comprehensive mechanisms. 9 To find an effective and powerful mechanism for explaining the observed phenomena in the intercalation batteries, we have proposed a diffusion-based semi-empirical model.…”

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confidence: 99%

“…In fact, to improve this materials’ properties as well as their charge/discharge behaviour, it is important to find the relation between the active materials' properties and functional characteristics. 5–8 It is vital to develop simple mathematical relationships and comprehensive mechanisms. 9…”

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Normalization of charge/discharge time vs. current rate diagrams for rechargeable batteries

Shahpouri,

Abavi-Torghabeh,

Kalantarian

et al. 2024

Phys. Chem. Chem. Phys.

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Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries

Chen,

Luo,

Yang

et al. 2024

J Mater Sci: Mater Electron

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This study calculates the energy band structure and density of states of Lithium manganese fluorophosphate (Li2MnPO4F, a lithium transition metal phosphate compounds) using the first-principles plane-wave pseudopotential approach within the density-functional theory. The model of Li2M0.5Mn0.5PO4F (M = V, Ni) with transition metal doped Mn sites is constructed by using the CASTEP module. The calculation findings indicate that the transition metal doping can regulate the energy band structure of the intrinsic system, and Li2MnPO4F makes the band gap decrease, and the volume increase with the Li ions of being deintercalated, and the electrons can be readily stimulated from the valence band to the conduction band. The findings indicate that Li2MnPO4F is a favorable cathode material for high-voltage lithium ion batteries (LIBs). The introduction of vanadium (V) and nickel (Ni) doping reduces the band gap, facilitating an easier excitation of electrons from the valence band to the conduction band. This study provides a theoretical study of new cathode materials for high performance LIBs.

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An ab initio study of chlorine and fluorine doping on Li2FeSiO4 as cathode materials for Li-ion battery

Cited by 12 publications

References 50 publications

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Normalization of charge/discharge time vs. current rate diagrams for rechargeable batteries

Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries

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An ab initio study of chlorine and fluorine doping on Li2FeSiO4 as cathode materials for Li-ion battery

Cited by 12 publications

References 50 publications

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi1−x−yZnyCrxO2 Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi1−x−yZnyCrxO2 Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Normalization of charge/discharge time vs. current rate diagrams for rechargeable batteries

Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries

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Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi_1−x−yZn_yCr_xO₂ Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study