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Progress in Chemistry 2023, Vol. 35 Issue (3): 375-389 DOI: 10.7536/PC220819 Previous Articles   Next Articles

• Review •

Review on the First-Principles Calculation in Lithium-Sulfur Battery

Zhang Xiaofei, Li Shenhao, Wang Zhen, Yan Jian, Liu Jiaqin(), Wu Yucheng()   

  1. Institute of Industry © Equipment Technology, School of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials © Devices of Anhui Province, Hefei University of Technology,Hefei 230009, China
  • Received: Revised: Online: Published:
  • Contact: *jqliu@hfut.edu.cn (Jiaqin Liu); ycwu@hfut.edu.cn (Yucheng Wu)
  • Supported by:
    National Natural Science Foundation of China(51972093); National Natural Science Foundation of China(U1810204); National Natural Science Foundation of China(U1910210); Nature Science Foundation of Anhui Province(2008085ME129); Key Research and Development Plan of Anhui Province(202004b11020024); Fundamental Research Funds for the Central Universities of China(PA2021GDSK0087)
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Lithium-sulfur (Li-S) batteries are considered as a promising next-generation high-energy battery system due to their ultrahigh theoretical capacity, energy density and the merits of sulfur in terms of abundant resource and environmental friendliness. However, their practical application is confronted with several critical problems including insulation of sulfur and discharge products, shuttle effect of soluble lithium polysulfides, and sluggish reaction kinetics of sulfur, etc. Significant progress has been achieved in addressing these problems by sulfur electrode design, functional separator/interlayer, liquid-electrolyte modification, and solid-electrolyte strategy. Nevertheless, there is still a lack of in-depth understanding of real-time dynamic reaction process and mechanism as well as electrode/electrolyte interface regulation strategy in Li-S batteries. First-principles calculation has gradually developed into an important research tool in various disciplines such as materials, chemistry and energy, facilitating to understand the properties of reaction species, interactions between molecules or/and electrons, electrochemical reaction processes and laws, and dynamic evolution of electrode/electrolyte from the molecular/atomic level. It delivers distinct advantages beyond “experimental trial and error” method in studying the multi-electron and multi-ion redox process in Li-S battery. In this paper, important advances in the application of first principles calculation to study the interactions between electrodes and polysulfides, charge-discharge reaction mechanisms, and electrolytes in Li-S batteries are comprehensively reviewed, and the current challenge and enlightening directions for application of first-principles calculation to study Li-S batteries are also prospected.

Contents

1 Introduction

2 Overview of first-principles

3 Interaction between electrode materials and polysulfides

3.1 Carbon materials

3.2 Transition metal compounds

3.3 Heterostructure

3.4 MOF and COF

3.5 Other materials

4 Reaction mechanism during charge and discharge

5 Electrolyte

6 Conclusion and outlook

Key words: Li-S battery, first-principles, theoretical calculation, electrode materials, charge-discharge mechanism, electrolyte
Fig. 1 (a) The binding energy Eb (eV) of Li2S, Li2S4, Li2S8, and S8 interacting with X-doped graphene nanoribbons with zigzag edge and the Eb with Li2S4 versus electronegativity of dopant elements[28]; (b) The schematic diagram of anchoring and catalyzing LiPS on MN4@graphene[40]
Fig. 2 (a) Optimized geometries of the most stable Li2S and S8, (b) experimental and simulated adsorption amount of Li2S8 and (c) potential energy profiles for Li+ diffusion along different adsorption sites on CeO2 (111), Al2O3 (110), La2O3 (001), MgO (100) and CaO (100) surfaces[44]; (d) the energy profile for the catalytic Li2S2 → Li2S conversion process on La2O3 surface[45]
Fig. 3 (a, b) Energy profiles of polysulfide conversion mechanism and (c, d) charge density comparison of MoS2 (001) and MoS2-x (001) surfaces[53]
Fig. 4 (a) Differential charge density between Li2S8 and M3C2O2, and the binding energies as a function of the lattice constants of M3C2 O 2 [63]; (b) adsorption energies of LiPS, (c) decomposition barriers of Li2S, Li2S6 and diffusion barriers of Li+ on Ti3C2 T 2 [62]
Fig. 5 (a) Optimized structure of Nb-terminated and Se-terminated C2N@NbSe2 configurations and charge density difference plot; (b) Li2S4-adsorbed structures on the surfaces of C2N@NbSe2 and NbSe2 and (c) the binding energies between LiPS and C2N@NbSe2, NbSe2 and C2N surfaces[70]; (d) the adsorption models and energies of LiPS on the WX2@NCF‖MoX2@NCF[71]; (e) the conversion process of LiPS on Co5.47N/Fe3N, (f) the adsorption visualization test and (g) the Li2S6 binding energy[72]
Fig. 6 (a) Adsorption analyses of Li2S8@ZIF-8, Li2S8@ZIF-67 and Li2S8@MOF-5[77]; (b) Cu3(HITP)2 as promising electrocatalysts for lithium sulfur battery and (c) binding energy vs the descriptor φ in 2D MOFs[78]
Fig.7 (a) Optimized geometries, structural parameters and the selected bond lengths (?) of Li2Sx (1≤x≤8) at B3LYP/6-311G (3df) level[107]; (b) discharge mechanism of lithium sulfur batteries[108]
Fig.8 (a) Reaction net and (b) reaction pathway of DOL decomposition[119]; (c) schematic of LiPS conversion cycle with recyclable NiDME additive[131]
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