Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

García, Juan Carlos González; Bloom, Ira; Johnson, Christopher; Dees, Dennis W.; Iddir, Hakim

doi:10.1021/acs.jpcc.0c01083

Cited by 24 publications

(23 citation statements)

References 27 publications

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“…[113,151,177,[232][233][234][235][236] For LIBs, the graphite anode hinders high-rate charge and discharge, limiting the development of electric vehicles and fast-charging consumer technologies. [237,238] Computational studies may screen and predict candidate systems and materials design theories to reduce charging times by calculating migration and diffusion barriers.…”

Section: Metal Migration and Diffusionmentioning

confidence: 99%

“…The Li migration barrier in graphite (LiC 72 ) is similar (0.34 eV from DFT simulations with D3-BJ corrections) to that of a Li ion on graphene, and has been shown to decrease (indicating more rapid diffusion) with expanding interlayer distance. [142,238] In fully lithiated, sodiated, or potassiated graphite, metal diffusion could also occur through metal vacancy migration (Figure 6). [231,238,244] Through NEB calculations (Figure 6c), a curved migration path was established for LiC 6 and NaC 6 , whereas a straight migration path was found to have the lowest migration activation energy (Figure 6e) for NaC 8 and KC 8 .…”

Section: Metal Migration and Diffusionmentioning

confidence: 99%

“…[142,238] In fully lithiated, sodiated, or potassiated graphite, metal diffusion could also occur through metal vacancy migration (Figure 6). [231,238,244] Through NEB calculations (Figure 6c), a curved migration path was established for LiC 6 and NaC 6 , whereas a straight migration path was found to have the lowest migration activation energy (Figure 6e) for NaC 8 and KC 8 . [231] It was shown that Li migration following a Frenkel mechanism has a slightly lower Li migration activation energy (E a = 0.42-0.52 eV) than the Li vacancy migration path (E a = 0.42-0.56 eV).…”

Section: Metal Migration and Diffusionmentioning

confidence: 99%

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Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Olsson

Zhang

et al. 2022

Advanced Energy Materials

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a variety of renewable energy technologies (based on solar, hydro, wind, geothermal power, etc.), 2) provide power sources for electric and hybrid vehicles for low-carbon or zero-carbon emissions of transportation systems, [3,4] and 3) provide power sources for various portable and wearable electronic devices. Alkali metal (AM) ion batteries (AMIBs) including lithium (Li)-ion batteries (LIBs), sodium (Na)-ion batteries (NIBs), and potassium (K)-ion batteries (KIBs) are important rechargeable battery technologies to support the decarbonization of both electricity supply and transportation systems. Currently dominating the rechargeable battery market is LIBs. NIBs and KIBs are developed as more sustainable alternatives and indeed complements, to mitigate challenges associated with the limited and geopolitically isolated Li resources. [1] Post-alkali metal ion batteries are also pursued such as multivalent ion batteries and lithium sulfur batteries. These battery technologies will not be covered in this review, but have been reviewed elsewhere. [5][6][7][8][9][10][11] The three AMIBs follow the same general cell operation, with variations in material selections (Figure 1). [12][13][14] During charge/discharge the AM ions move via an electrolyte between the cathode (positive electrode) and the anode (negative The development and optimization of high-performance anode materials for alkali metal ion batteries is crucial for the green energy evolution. Atomic scale computational modeling such as density functional theory and molecular dynamics allows for efficient and adventurous materials design from the nanoscale, and have emerged as invaluable tools. Computational modeling cannot only provide fundamental insight, but also present input for multiscale models and experimental synthesis, often where quantities cannot readily be obtained by other means. In this review, an overview of three main anode classes; alloying, conversion, and intercalation-type anodes, is provided and how atomic scale modeling is used to understand and optimize these materials for applications in lithium-, sodium-, and potassium-ion batteries. In the last part of this review, a novel type of anode materials that are largely predicted from density functional theory simulations is presented. These 2D materials are currently in their early stages of development and are only expected to gain in importance in the years to come, both within the battery field and beyond, highlighting the ability of atomic scale materials design.

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Section: Metal Migration and Diffusionmentioning

confidence: 99%

Section: Metal Migration and Diffusionmentioning

confidence: 99%

Section: Metal Migration and Diffusionmentioning

confidence: 99%

See 1 more Smart Citation

Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Olsson

Zhang

et al. 2022

Advanced Energy Materials

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“…A variety of experimental and modeling-based techniques have been employed in order to tie the capacity fade of the cells to the local and global degradation mechanisms (via LLI and LAM), such as optical methods, [6] SEM, [28] X-ray diffraction, [16,17,132,189] titration, [25] dV/dQ analysis, [19] Raman spectroscopy, [23] and atomistic modeling. [190] Such studies reveal that irreversible Li plating due to Li concentration gradients across the anode or the electrolyte, [191] electrolyte wetting, and pressure heterogeneity across the anode are the major cause of irreversible capacity loss, with LAM on either electrode usually being a secondary cause, especially with thinner (<100 mm) electrodes. Using such local and global insights into where the Li is lost locally, why it is lost in those regions, and how much Li is lost globally over the entire cell in turn helps improve the battery design and chemistry for optimal XFC behavior.…”

Section: Reducing Recharging Time: Extreme Fast Chargingmentioning

confidence: 99%

A Review of Existing and Emerging Methods for Lithium Detection and Characterization in Li‐Ion and Li‐Metal Batteries

Paul

McShane

Colclasure

et al. 2021

Advanced Energy Materials

156

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Whether attempting to eliminate parasitic Li metal plating on graphite (and other Li-ion anodes) or enabling stable, uniform Li metal formation in 'anode-free' Li battery configurations, the detection and characterization (morphology, microstructure, chemistry) of Li that cannot be reversibly cycled is essential to understand the behavior and degradation of rechargeable batteries. In this review, various approaches used to detect and characterize the formation of Li in batteries are discussed. Each technique has its unique set of advantages and limitations, and works towards solving only part of the full puzzle of battery degradation. Going forward, multimodal characterization holds the most promise towards addressing two pressing concerns in the implementation of the next generation of batteries in the transportation sector (viz. reducing recharging times and increasing the available capacity per recharge without sacrificing cycle life). Such characterizations involve combining several techniques (experimental-and/or modeling-based) in order to exploit their respective advantages and allow a more comprehensive view of cell degradation and the role of Li metal formation in it. It is also discussed which individual techniques, or combinations thereof, can be implemented in real-world battery management systems on-board electric vehicles for early detection of potential battery degradation that would lead to failure.

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“…Graphite, as a common anode material for lithium-ion batteries, will be intercalated with Li + to form the intercalation compound LiC x during the charge–discharge process, and its theoretical specific capacity is as high as 372 mAh g –1 . − In fact, it is found that when the voltage exceeds 4.3 V during the charging process, the cathode is highly polarized and anions will also be embedded into the positive graphite to form the intercalation compound MC x (M is a common anion, such as FSI – , PF 6 – , BF 4 – , etc.) to provide a certain level of capacity. − On the other hand, Li + gains of electrons in the negative electrode are electroplated, intercalated, or alloyed.…”

Section: Introductionmentioning

confidence: 99%

Spent Carbon Cathode Used as a Cathode Material for High-Performance Dual-Ion Batteries: High-Value Utilization

Huang

Meng

et al. 2022

ACS Appl. Energy Mater.

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Aluminum electrolysis spent cathode carbon (SCC) is one of the high-risk solid waste products in the aluminum electrolysis industry. Generally, harmless storage treatment is used, which fails to achieve high-value utilization. In this study, HCl was used to purify SCC. The purified material showed a richedge structure, expanded layer spacing, and good graphitization. Using SCC as a DIB cathode material and LiTFSI/EC+DMC as an electrolyte, the best electrolyte concentration (6 M) was determined by comparing the electrochemical performance of different-concentration electrolyte systems. Under the 6 M LiTFSI electrolyte system and the voltage window of 3.0−5.1 V, the battery has a high reversible specific capacity of 66.4 mAh g −1 at a current intensity of 400 mA g −1 and has excellent long cycle stability. After 350 cycles, the capacity retention of the battery is 104.52%, and the discharge medium voltage can be stable at 4.3 V. The high discharge medium voltage enables the battery to meet the needs of high-voltage equipment. Meanwhile, the rich-edge structure and the large layer of SCC spacing can explain the good rate performance of the battery. In addition, the cathode of SCC under different charge and discharge voltages was characterized by X-ray diffraction, which explained in depth the reversible intercalation/ deintercalation process of TFSI − . Finally, the full battery composed of the SCC cathode and the metal aluminum anode also showed good energy density (145.9 Wh kg −1 ) and power density (1980 W kg −1 ). The good electrochemical performance shows the feasibility of SCC as a DIB cathode material and realizes the purpose of harmless and high-value utilization of SCC.

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Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

Cited by 24 publications

References 27 publications

Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

Atomic‐Scale Design of Anode Materials for Alkali Metal (Li/Na/K)‐Ion Batteries: Progress and Perspectives

A Review of Existing and Emerging Methods for Lithium Detection and Characterization in Li‐Ion and Li‐Metal Batteries

Spent Carbon Cathode Used as a Cathode Material for High-Performance Dual-Ion Batteries: High-Value Utilization

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