Structural analysis of lignin-derived carbon composite anodes

McNutt, Nicholas W.; Rios, Orlando; Feygenson, Mikhail; Proffen, Thomas; Keffer, David J.

doi:10.1107/s1600576714014666

Cited by 17 publications

(48 citation statements)

References 27 publications

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“…Careful comparison of the simulated and experimental RDFs has been previously presented. 7 What is new here is the addition of the model. There is some noise at low separations in the experimental data.…”

Section: Total Rdfmentioning

confidence: 99%

“…2a, along with the RDF obtained from MD simulation. 7 The AC component of the RDF rises steeply at r and then quickly plateaus. The simulation RDF shows some additional features at short distances.…”

Section: Amorphous-crystalline (Ac) Componentmentioning

confidence: 99%

“…However, for this carbon composite example, a full MD simulation analysis of a suite of composites was performed. 7 From simulation, the decomposition can be easily performed since the origin of each pair correlation can be readily identified as one of the six components in Fig. 1.…”

Section: Justification Of the Decompositionmentioning

confidence: 99%

“…7 The model used less than one second of CPU time on a laptop. Thus, for a comparable level of accuracy, the model offers at least six orders of magnitude increase in efficiency.…”

Section: Total Rdfmentioning

confidence: 99%

“…Examples can be found for amorphous iron 5 and for carbon composites, in which graphitic nanoparticles are dispersed within a disordered amorphous carbon matrix. [6][7][8] This approach is computationally and labor intensive.…”

Section: Introductionmentioning

confidence: 99%

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Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Oyedele

McNutt

Rios

et al. 2016

JOM

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Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replaced by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. This procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.

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Section: Total Rdfmentioning

confidence: 99%

Section: Amorphous-crystalline (Ac) Componentmentioning

confidence: 99%

Section: Justification Of the Decompositionmentioning

confidence: 99%

“…7 The model used less than one second of CPU time on a laptop. Thus, for a comparable level of accuracy, the model offers at least six orders of magnitude increase in efficiency.…”

Section: Total Rdfmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Oyedele

McNutt

Rios

et al. 2016

JOM

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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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Processing–Structure–Property Relationships for Lignin‐Based Carbonaceous Materials Used in Energy‐Storage Applications

García‐Negrón

Phillip

et al. 2017

Energy Tech

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Lignin, an abundant organic polymer and a byproduct of pulp and biofuel production, has potential applications owing to its high carbon content and aromatic structure. Processing–structure relationships are difficult to predict because of the heterogeneity of lignin. This work discusses the roles of unit operations in the carbonization process of softwood lignin, and their resulting impacts on the material structure and electrochemical properties in application as the anode in lithium‐ion cells. The processing variables include the lignin source, temperature, and duration of thermal stabilization, pyrolysis, and reduction. Materials are characterized at the atomic and microscales. High‐temperature carbonization, at 2000 °C, produces larger graphitic domains than at 1050 °C, but results in a reduced capacity. Coulombic efficiencies over 98 % are achieved for extended galvanostatic cycling. Consequently, a properly designed carbonization process for lignin is well suited for the generation of low‐cost, high‐efficiency electrodes.

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Structural analysis of lignin-derived carbon composite anodes

Cited by 17 publications

References 27 publications

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

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

Processing–Structure–Property Relationships for Lignin‐Based Carbonaceous Materials Used in Energy‐Storage Applications

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