Abstract
Context
Ni-rich layered oxides have been widely studied as cathodes because of their high energy density. However, the gradual structural transformation during the cycle will lead to the capacity degradation and potential decay of the cathode materials. In this paper, first-principle calculations were used to investigate the formation energy, and geometric and electronic structure of Mg-doped LiNiO2 cathode for Li-ion batteries. The results show that Mg doping has little effect on the geometric structure of LiNiO2 but has great effect on its electronic structure. Our data give an insight into the microscopic mechanism of Mg-doped LiNiO2 and provide a theoretical reference for experimental research, which is helpful to the design of safer and higher energy density Ni-rich cathodes.
Method
In this work, all calculations were performed by the VASP package; the PBE functional in the generalized gradient approximation (GGA) was employed to describe the exchange–correlation interactions. An energy cutoff of 520 eV and a 5 × 5 × 3 Monkhorst–Pack mesh of k-point sampling in the Brillouin zone were chosen for all calculations. All atoms were relaxed until the convergences of 10−5 eV/f.u in energy and 0.01 eV/Å in force were reached.
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Data availability
The data generated and analyzed during the current study are available from the corresponding author on reasonable request.
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Funding
This work was supported by Science and Technology Project of Jiangxi Provincial Department of Education (Grant No. GJJ211215) and Jiangxi University of Chinese Medicine Science and Technology Innovation Team Development Program (No: CXTD22015).
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HL: conceptualization, writing—original draft preparation, writing—review; YZ: methodology, investigation; QY: formal analysis; WH: resources, supervision; QZ: formal analysis, editing.
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Li, H., Zhu, Y., Ye, Q. et al. First-principle study on the geometric and electronic structure of Mg-doped LiNiO2 for Li-ion batteries. J Mol Model 29, 389 (2023). https://doi.org/10.1007/s00894-023-05797-w
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DOI: https://doi.org/10.1007/s00894-023-05797-w