Lithium and sodium ion binding in nanostructured carbon composites

Kizzire, Dayton G.; Richter, Alexander M.; Harper, David P.; Keffer, David J.

doi:10.1080/08927022.2020.1800689

Cited by 9 publications

(25 citation statements)

References 33 publications

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“…[78] A Lennard-Jones potential yielded an atomic interaction of Na and C as opposed to the more representative ionic interaction of Na + and C x − , which could be approximated using reactive potentials. [27][28][29][30] However, in light of other modeling of Na binding mechanisms in HC, its use was a straightforward approach which enabled the authors' detailed structural analysis in a dilute Na-C x model. [29] Although random, the initial position of the Na probe atom was restricted to being further than 1.0 Å from every carbon atom and <1.8 Å from the nearest carbon atom.…”

Section: Methodsmentioning

confidence: 99%

“…However, the same analysis shows it does not impact the Na binding mechanism. [27][28][29][30] The interaction between a model which has been appropriately decorated with heteroatoms and would afford an opportunity to study electrochemistry in HCs further and should be pursued.…”

Section: Molecular Dynamics and Reverse Monte Carlomentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…procedures to understand electrochemical processes such as capacitance [24][25][26] and Li-ion binding, [27][28][29][30] but there are few studies that examine in sufficient detail, the structure of HC in relation to Na-ion binding. [29,30] In this study, we synthesized dense, low porosity HC materials derived from sucrose in line with our previous work. [31][32][33] These materials were characterized using X-ray diffraction (XRD), Raman, nitrogen sorption analysis, neutron total scattering and pair distribution function (PDF) analysis, various methods of density analysis, and galvanostatic charge/discharge (GCD) allowing for a differential look at how the structural, physical, and electrochemical properties evolve with increasing pyrolysis temperature.…”

Section: Introductionmentioning

confidence: 99%

“…[ 15–18 ] However, previous studies have heavily focused on modeling porosity and its impact on sorption properties due to HCs utility as a filter. [ 17–23 ] More recent studies use similar modeling procedures to understand electrochemical processes such as capacitance [ 24–26 ] and Li‐ion binding, [ 27–30 ] but there are few studies that examine in sufficient detail, the structure of HC in relation to Na‐ion binding. [ 29,30 ]…”

Section: Introductionmentioning

confidence: 99%

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Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

Surta

Koh

et al. 2022

Advanced Energy Materials

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Sodium ion batteries (NIBs) are an attractive alternative to lithium‐ion batteries in applications that require large‐scale energy storage due to sodium's high natural abundance and low cost. Hard carbon (HC) is the most promising anode material for NIBs; however, there is a knowledge gap in the understanding of the sodium binding mechanism that prevents a rational design of HC. This study tunes sucrose‐derived HC via synthesis temperature then evaluates the structural, physical, and electrochemical properties. Neutron total scattering is used to generate structural models by fitting pair distribution functions (PDF) with a combination of molecular dynamics and reverse Monte Carlo methods. From this model, the number and type of structural features are identified, quantified, and correlated to the galvanostatic charge/discharge. A method of PDF “fingerprinting” binding sites using Na probe atoms is developed and analyzing these PDFs reveals an atomistic view of ion binding sites responsible for “defect” storage mechanisms. Combining these techniques results in an atomic‐level study that provides a big picture of the Na‐binding mechanism in NIBs, which allows for more precise tuning of the structure–property relationships in the future. The methodologies developed will also enable new strategies for the analysis of amorphous functional materials.

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Section: Methodsmentioning

confidence: 99%

Section: Molecular Dynamics and Reverse Monte Carlomentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

Surta

Koh

et al. 2022

Advanced Energy Materials

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Challenges and Breakthroughs in Enhancing Temperature Tolerance of Sodium‐Ion Batteries

Che,

Wu,

et al. 2024

Advanced Materials

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Lithium‐based batteries (LBBs) are highly researched and recognized as a mature electrochemical energy storage (EES) system in recent years. However, their stability and effectiveness are primarily confined to room temperature conditions. At temperatures significantly below 0 °C or above 60 °C, LBBs experience substantial performance degradation. Under such challenging extreme contexts, sodium‐ion batteries (SIBs) emerge as a promising complementary technology, distinguished by their fast dynamics at low temperature region and superior safety under elevated temperatures. Notably, developing SIBs suitable for wide‐temperature usage still presents significant challenges, particularly for specific applications such as electric vehicles, renewable energy storage, and deep‐space/polar explorations, which requires a thorough understanding of how SIBs perform under different temperature conditions. By reviewing the development of wide‐temperature SIBs, we systematically and comprehensively analyze the influence of temperature on the parameters related to battery performance, such as reaction constant, charge transfer resistance, etc. The review emphasizes challenges encountered by SIBs in both low and high temperatures while exploring recent advancements in SIB materials, specifically focusing on strategies to enhance battery performance across diverse temperature ranges. Overall, insights gained from these studies will drive the development of SIBs that can handle the challenges posed by diverse and harsh climates.This article is protected by copyright. All rights reserved

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Local Structure Analysis and Modelling of Lignin‐Based Carbon Composites through the Hierarchical Decomposition of the Radial Distribution Function

et al. 2022

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Carbonized lignin has been proposed as a sustainable and domestic source of activated, amorphous, graphitic, and nanostructured carbon for many industrial applications as the structure can be tuned through processing conditions. However, the inherent variability of lignin and its complex physicochemical structure resulting from feedstock and pulping selection make the Process‐Structure‐Property‐Performance (PSPP) relationships hard to define. In this work, radial distribution functions (RDFs) from synchrotron X‐ray and neutron scattering of lignin‐based carbon composites (LBCCs) are investigated using the Hierarchical Decomposition of the Radial Distribution Function (HDRDF) modelling method to characterize the local atomic environment and develop quantitative PSPP relationships. PSPP relationships for LBCCs defined by this work include crystallite size dependence on lignin feedstock as well as increasing crystalline volume fraction, nanoscale composite density, and crystallite size with increasing reduction temperature.

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Lithium and sodium ion binding in nanostructured carbon composites

Cited by 9 publications

References 33 publications

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries

Challenges and Breakthroughs in Enhancing Temperature Tolerance of Sodium‐Ion Batteries

Local Structure Analysis and Modelling of Lignin‐Based Carbon Composites through the Hierarchical Decomposition of the Radial Distribution Function

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