<i>Ab initio</i> study of lithium intercalation into a graphite nanoparticle

Holland, Julian O.; Bhandari, Arihant; Kramer, Denis; Milman, Victor; Hanke, Felix; Skylaris, Chris‐Kriton

doi:10.1039/d2ma00857b

Cited by 6 publications

(3 citation statements)

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“…The magnitude of linear compressibility is the capability of electrodes to strive against external linear stresses and strains. [ 43 ] The magnitude of the shear strength is the capability of electrodes to strive against external shear stresses and strains. [ 44 ] Both linear compressibility and shear strength are important indicators to describe the stability of the electrode material.…”

Section: Resultsmentioning

confidence: 99%

Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application

Zhang,

He,

Wang

et al. 2023

Interdisciplinary Materials

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LiNiPO4 (working at ~5.1 V) shows potential advantages in the competition of cathode materials for lithium‐ion batteries (LIBs) because of high energy density. However, the high‐voltage electrolyte developed can only remain relatively stable in the range of less than 4.8 V, so the operating voltage of LiNiPO4 needs to be adjusted to smaller to better exploit its high‐voltage advantages. To regulate the operating voltage of LiNiPO4 while ensuring the relative stability of its electrochemical properties, in this work, all the 3d, 4d, and 5d transition metals (TMs) are, respectively, doped into the Ni site of LiNiPO4 to screen out the doped models with excellent electrochemical performance. In particular, the changes in lattice structure, electronic properties, formation energy, mechanical properties, anisotropy, and working voltage were used as screening criteria. By considering the above screening criteria, the Cr‐ and Fe‐doped LiNiPO4 with open circuit voltage ~4.7 and ~4.8 V are considered to have leading performance and can be used for applicable high‐voltage LIBs. The screening results of this work can provide an overall understanding of the doping of LiNiPO4 by TMs and have advanced a theoretical idea for the design of new high‐voltage LIBs cathode materials.

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Section: Resultsmentioning

confidence: 99%

Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application

Zhang,

He,

Wang

et al. 2023

Interdisciplinary Materials

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“…While the worst errors occur for highly compressed geometries that are not encountered in most thermochemistry studies, compressed geometries do arise in molecular dynamics simulations or when modeling systems at high applied pressure. A particular application that may prove problematic would be modeling intercalation of Li (or other alkali metals) into graphite anodes for Li-ion battery applications. – …”

Section: Discussionmentioning

confidence: 99%

Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database

Nickerson,

Bryenton,

Price

et al. 2023

J. Phys. Chem. A

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While density-functional theory (DFT) remains one of the most widely used tools in computational chemistry, most functionals fail to properly account for the effects of London dispersion. Hence, there are many popular post-self-consistent methods to add a dispersion correction to the DFT energy. Until now, the most popular methods have never been compared on equal footing due to not being implemented in the same electronic structure packages. In this work, we performed a large-scale benchmarking study, directly comparing the accuracy of the exchange-hole dipole moment (XDM), D3BJ, D4, TS, MBD, and MBD-NL dispersion models when applied to the recent DES15K database of nearly 15,000 molecular complexes at both expanded and compressed geometries. Our study showed similarly good performance for all dispersion methods (except TS) when applied to neutral complexes. However, they all performed worse for ionic complexes, particularly those involving dications of alkaline earth metals, due to systematic overbinding by the base PBE0 density functional. Investigation of the largest outliers also revealed that only the MBD and MBD-NL methods demonstrate surprising errors for complexes involving alkali metal cations at compressed geometries where they tended to significantly overbind. As we would expect minimal dispersion binding for such complexes, we further investigated the origins of these errors for the potential energy curve of a model cation−π complex. Overall, there is little choice between the XDM, D3BJ, D4, MBD, and MBD-NL dispersion methods for most systems. However, the MBD-based methods are not recommended for complexes involving organic species and alkali or alkaline earth metal cations, for example when modeling Li + intercalation into graphite.

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“…51 In the battery area, it is anticipated that these local variations in potential distribution could affect the nucleation potential of lithium on the basal plane and on the edges, with the potential to to precisely tune the nucleation behaviour of Li and other metals utilised in battery applications dependent on edge morphology, termination, and particle size. [52][53][54] This will be investigated further in a follow-on work.…”

Section: Implications For Experimental Measurementsmentioning

confidence: 98%

Tuning the work function of graphite nanoparticles via edge termination

Mercer,

Bhandari,

Peng

et al. 2024

Phys. Chem. Chem. Phys.

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Ab initio study of lithium intercalation into a graphite nanoparticle

Abstract: The process of Li intercalation is fundamental to the operation of Li-ion batteries and the computational modelling of this process, as atomic resolution would be of great benefit to the...

Cited by 6 publications

References 109 publications

Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application

Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application

Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database

Tuning the work function of graphite nanoparticles via edge termination

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Ab initio study of lithium intercalation into a graphite nanoparticle

Abstract: The process of Li intercalation is fundamental to the operation of Li-ion batteries and the computational modelling of this process, as atomic resolution would be of great benefit to the...

Cited by 6 publications

References 109 publications

Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application

Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application

Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database

Tuning the work function of graphite nanoparticles via edge termination

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Product

Resources

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Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application

Regulation voltage of LiNiPO₄ by density functional theory (DFT) calculation to move towards practical application