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First-principles computational insights into lithium battery cathode materials

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Abstract

Lithium-ion batteries (LIBs) are considered to be indispensable in modern society. Major advances in LIBs depend on the development of new high-performance electrode materials, which requires a fundamental understanding of their properties. First-principles calculations have become a powerful technique in developing new electrode materials for high-energy–density LIBs in terms of predicting and interpreting the characteristics and behaviors of electrode materials, understanding the charge/discharge mechanisms at the atomic scale, delivering rational design strategies for electrode materials, etc. In this review, we present an overview of first-principles calculation methods and highlight their valuable role in contemporary research on LIB cathode materials. This overview focuses on three LIB cathode scenarios, which are divided by their cationic/anionic redox mechanisms. Then, representative examples of rational cathode design based on theoretical predictions are presented. Finally, we present a personal perspective on the current challenges and future directions of first-principles calculations in LIBs.

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Fig. 1

copyright 2016, American Chemical Society. The density of states image is reprinted with permission from Ref. [31], copyright 2017, American Physical Society

Fig. 2

copyright 2014, American Chemical Society

Fig. 3

copyright 2012, American Chemical Society. c Au-Cu formation free energy calculated in the entire composition range. Reprinted with permission from Ref. [58], copyright 2019, IOP Publishing Ltd. (printed in the UK). d Varying average availability of the oxygen dumbbell hop (ODH) pathways, tetrahedron site hop (TSH) pathways and vacancies with the Li+ concentration. Reprinted with permission from Ref. [59], copyright 2001, American Physical Society

Fig. 4
Fig. 5

copyright 1998, The American Physical Society. b Schematic diagram of defects generated during the layered-to-spinel phase transition of Li0.5MnO2. Reprinted with permission from Ref. [95], copyright 2015, American Chemical Society. c Oxygen vacancy formation energy of layered LiTMO2. Reprinted with permission from Ref. [97], copyright 2018, Wiley − VCH. d Overall view of tuning thermal stability during delithiation (O—red, Ni—silver, Mn— purple, Co—blue, and Li—green). Reprinted with permission from Ref. [99], copyright 2016, American Chemical Society

Fig. 6

copyright 2018, Royal Society of Chemistry

Fig. 7

interactions. Reprinted with permission from Ref. [100], copyright 2017, American Chemical Society. f Schematic diagram of the Ni/Li exchange and magnetic moment arrangement of a triangular lattice. The three ways of relieving magnetic frustration are denoted as I, II and III. J1 represents the intraplane super-exchange interaction, and J2 and J3 represent the super-exchange interactions between layers. Reprinted with permission from Ref. [120], copyright 2018, Elsevier

Fig. 8

copyright 2020, Wiley − VCH. c Formation energy of Li2−xMnO3 (0 \(\leqslant\) x \(\leqslant\) 1). d Ground state structures of Li/vacancies in Li2−xMnO3. c, d Reprinted with permission from Ref. [121], copyright 2012, American Chemical Society

Fig. 9

copyright 2017, Royal Society of Chemistry. c Electronic structure reconstruction and defect charge compensation mechanism. The circles and balls indicate holes and electrons, respectively. Reprinted with permission from Ref. [126], copyright 2018, Elsevier

Fig. 10

copyright 2016, Royal Society of Chemistry. b Alternative charge mechanisms in Li-excess Mn oxides. Reprinted with permission from Ref. [130], copyright 2016, Nature Publishing Group. c Partial charge density of the highest occupied states for LixMnO3. d Schematic diagram of the electron donation, local electron exchange and structural variation during the delithiation of Li2MnO3. c, d reproduced with permission from Ref. [131], copyright 2020, Cell Press

Fig. 11

copyright 2014, Science Publishing Group. b Coplanar unhybridized O 2p states between layers in a 2D ordered structure of Li-excess transition metal oxides, which is compared with the random spatial distribution of unhybridized O 2p orbitals in a 3D disordered framework. The schematic diagram at the bottom shows the decrease in the O–O distance and structural distortion. Reprinted with permission from Ref. [134], copyright 2019, Wiley − VCH. c Representative MC configurations of Li1.2Mn0.4Ti0.4O2 and Li1.2Mn0.4Zr0.4O2, where Li+ sites connected by the 0-TM channel are bridged by green bonds. Reprinted with permission from Ref. [133], copyright 2019, Nature Publishing Group

Fig. 12

copyright 2012, American Chemical Society. b Four Li+ migration paths in the Li layer of Li2MnO3 and their local cation environment (the green and purple triangles represent \({\mathrm{T}}_{2b}^{\text{Li}}\) and \({\mathrm{T}}_{4g}^{\text{Li}}\), respectively, and M indicates mobile Li+). Reprinted with permission from Ref. [135], copyright 2016, American Chemical Society. c, d Trajectories of Li+ perpendicular and parallel to the domain boundary, respectively (Li—green, Mn—blue and O—red). Reprinted with permission from Ref. [30], copyright 2016, American Chemical Society

Fig. 13

copyright 2013, Royal Society of Chemistry. b Changes in the magnetic moments of Ni, O and Cl during Li1.11−zNi0.89O2 charging. The dotted line marks the starting point of OAR. Reprinted with permission from Ref. [141], copyright 2017, American Chemical Society

Fig. 14

copyright 2019, Nature Publishing Group. b Schematic diagram of the conversion and intercalation mechanism of the (LiBr)0.5(LiCl)0.5-graphite composite cathode during oxidation. Reprinted with permission from Ref. [147], copyright 2019, Nature Publishing Group

Fig. 15

copyright 2018, American Chemical Society

Fig. 16

copyright 2015, American Chemical Society. c Computed and experimental values of the diffusion coefficient of NMC materials. Reprinted with permission from Ref. [152], copyright 2015, American Chemical Society. d Screening results of the LiA0.5B0.5O2 composition space. Reprinted with permission from Ref. [153], copyright 2016, Wiley − VCH

Fig. 17

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Acknowledgements

This work was financially supported by the Beijing Natural Science Foundation (JQ19003, KZ202010005007 KZ201910005002) and the National Natural Science Foundation of China (U19A2018, 21875007, 51802009 and 22075007).

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  1. Institute of Advanced Battery Materials and Devices, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China

    Shu Zhao, Boya Wang, Zihe Zhang, Xu Zhang, Shiman He & Haijun Yu

  2. Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing University of Technology, Beijing, 100124, China

    Shu Zhao, Boya Wang, Zihe Zhang, Xu Zhang, Shiman He & Haijun Yu

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Zhao, S., Wang, B., Zhang, Z. et al. First-principles computational insights into lithium battery cathode materials. Electrochem. Energy Rev. 5, 1–31 (2022). https://doi.org/10.1007/s41918-021-00115-5

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