Lithium ion diffusion mechanism on the inorganic components of the solid–electrolyte interphase

Zheng, Jianhui; Ju, Zhijin; Zhang, Baolin; Nai, Jianwei; Liu, Tiefeng; Liu, Yujing; Xie, Qifan; Zhang, Wenkui; Wang, Yao; Tao, Xinyong

doi:10.1039/d0ta11444h

Cited by 95 publications

(73 citation statements)

References 51 publications

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“…This is because the Oh site exhibits a larger hole with a greater coordination number providing good accommodation for ions. The inserted Li ion is expected to covalently bind with the surrounding oxygen atoms as reported in the previous study that the covalent character plays a crucial role in stabilizing the ion insertion . It can be seen that insertion in the larger Oh hole results in a Li–O distance ( d Li–O ) of 2.02 Å, which is significantly longer than that in the Td hole ( d Li–O = 1.66 Å).…”

Section: Resultssupporting

confidence: 54%

“…The inserted Li ion is expected to covalently bind with the surrounding oxygen atoms as reported in the previous study that the covalent character plays a crucial role in stabilizing the ion insertion. 56 It can be seen that insertion in the larger Oh hole results in a Li−O distance (d Li−O ) of 2.02 Å, which is significantly longer than that in the Td hole (d Li−O = 1.66 Å). The size of the inserted hole has a more pronounced effect on the stability of a larger ion like Na that its insertion energy at the Oh site (d Na−O = 2.14 Å) is 1.62 eV more stable than that of the Td site (d Na−O = 1.86 Å).…”

Section: Resultsmentioning

confidence: 95%

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Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Komen

Ngamwongwan

Jungthawan

et al. 2021

ACS Appl. Mater. Interfaces

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Ti3C2O2 MXene has been proposed as a promising electrode material for alkali-ion batteries owing to its tunable physical and chemical properties without sacrificing the excellent metallic conductivity. However, it still suffers from low specific capacity due to its limited interlayer spacing, especially for a larger ion like sodium (Na). Sulfur doping was suggested as a viable strategy to improve the electrode’s storage performance. Herein, first-principles calculations and kinetic Monte Carlo (kMC) simulations were carried out to study the role of S doping on Li/Na intercalation. Based on experimental findings, two different doping sites, C (SC) and O (SO), with various S concentrations were reported and therefore used as the models in this study. Computations reveal that S doping on both C and O sites improves the electronic conductivity of the MXenes as their densities of states at the Fermi level are increased. In addition, the doped MXenes reveal an expanded lattice parameter in the normal direction, which agrees with experimental observations. However, only the SO-doped MXenes display an enlarged interlayer spacing, whereas doping at the C site only increases the layer thickness. The enlarged interlayer spacing in the SO-doped MXenes improves stabilities and transport kinetics of ion intercalation as indicated by their significantly lower insertion energies and diffusion barriers when compared with those of the pristine system. The kMC simulations were carried out to account for anisotropic diffusion in the SO-doped system. The obtained macroscopic properties of diffusion coefficients and apparent activation energies of the SO-doped system clearly confirm its superior transport kinetics. The estimated diffusion coefficients of Li(Na) are improved by 4(8) orders of magnitude upon SO doping. A fundamental understanding of the role of S doping on the improved capacitive kinetics serves as a good guide for developing MXene-based electrode materials for Li- and Na-ion batteries.

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Section: Resultssupporting

confidence: 54%

Section: Resultsmentioning

confidence: 95%

Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Komen

Ngamwongwan

Jungthawan

et al. 2021

ACS Appl. Mater. Interfaces

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“…[10,11] However, the commercialization of these battery materials are the studies have increasingly focused on the electrochemical mechanism of electrode materials revealed by cryo-EM techniques. [33][34][35][36][37][38][39][40] These new discoveries and breakthroughs have broadened our vision of battery material design and provided significant basis for solving the core problems in the energy field.…”

Section: Introductionmentioning

confidence: 99%

Cryo‐Electron Microscopy for Unveiling the Sensitive Battery Materials

Yuan

Sheng

et al. 2021

Small Science

Self Cite

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Deep chemical and structural investigation of battery components is increasingly imperative for exploring new electrode materials and their performance iterations for the next‐generation of energy storage devices with high energy density. This is particularly true in the research realm of lithium (Li) metal and its derivatives for the robust anode. Conventionally, both Li metal and its solid electrolyte interphase (SEI) layer are chemically reactive and sensitive to electron‐beam irradiation, making the high‐resolution observation difficult to perform at native environment. Recently, the emergence of cryo‐electron microscopy (EM) has brought great opportunities to reveal the physicochemical properties of these energy materials. By means of cryo‐EM, the high‐resolution imaging of the samples at the nanometer or even atomic scale while maintaining their native state can be realized. Herein, the contributions of cryo‐EM to the characterization of sensitive battery materials are focused on, which are tentatively classified as the following: the visualization of Li dendrites, inactive Li, and the discussion regarding electrode interface chemistry. The review concludes by providing several proposals for the development of cryo‐EM in the future. It is hoped that this work will shed light on the in‐depth understanding of battery materials for high‐performance rechargeable batteries.

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“…Al is of particular interest recently due to its exceptional properties [ 34 , 35 , 36 , 37 , 38 , 39 ]. On the other hand, defects like vacancy are omnipresent on crystals and play an important role in their properties [ 40 , 41 , 42 , 43 , 44 ]. Substantial experimental and theoretical efforts have been employed over many years to elucidate the free energy surfaces and free energy barriers of diffusion on crystal surfaces [ 45 , 46 , 47 , 48 ].…”

Section: Introductionmentioning

confidence: 99%

Free Energy Surfaces and Barriers for Vacancy Diffusion on Al(100), Al(110), Al(111) Reconstructed Surfaces

Mokkath

Muhammed²,

Chamkha

2021

Nanomaterials

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Metadynamics is a popular enhanced sampling method based on the recurrent application of a history-dependent adaptive bias potential that is a function of a selected number of appropriately chosen collective variables. In this work, using metadynamics simulations, we performed a computational study for the diffusion of vacancies on three different Al surfaces [reconstructed Al(100), Al(110), and Al(111) surfaces]. We explored the free energy landscape of diffusion and estimated the barriers associated with this process on each surface. It is found that the surfaces are unique regarding vacancy diffusion. More specically, the reconstructed Al(110) surface presents four metastable states on the free energy surface having sizable and connected passage-ways with an energy barrier of height 0.55 eV. On the other hand, the reconstructed Al(100)/Al(111) surfaces exhibit two/three metastable states, respectively, with an energy barrier of height 0.33 eV. The findings in this study can help to understand surface vacancy diffusion in technologically relevant Al surfaces.

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Lithium ion diffusion mechanism on the inorganic components of the solid–electrolyte interphase

Abstract: The diffusion behavior of lithium (Li) ions on solid-electrolyte interphase (SEI) is fundamentally essential to Li metal batteries, whereas the underlying microscopic mechanism is still indistinct. What are the main...

Cited by 95 publications

References 51 publications

Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Cryo‐Electron Microscopy for Unveiling the Sensitive Battery Materials

Free Energy Surfaces and Barriers for Vacancy Diffusion on Al(100), Al(110), Al(111) Reconstructed Surfaces

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Lithium ion diffusion mechanism on the inorganic components of the solid–electrolyte interphase

Abstract: The diffusion behavior of lithium (Li) ions on solid-electrolyte interphase (SEI) is fundamentally essential to Li metal batteries, whereas the underlying microscopic mechanism is still indistinct. What are the main...

Cited by 95 publications

References 51 publications

Promoting Electrochemical Performance of Ti3C2O2 MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Promoting Electrochemical Performance of Ti3C2O2 MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Cryo‐Electron Microscopy for Unveiling the Sensitive Battery Materials

Free Energy Surfaces and Barriers for Vacancy Diffusion on Al(100), Al(110), Al(111) Reconstructed Surfaces

Contact Info

Product

Resources

About

Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Promoting Electrochemical Performance of Ti₃C₂O₂ MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight