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

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 physicochem...

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Bibliographic Details
Published in:ChemistryOpen (Weinheim) 2022-02, Vol.11 (2), p.e202100220-n/a
Main Authors: Kizzire, Dayton G., García‐Negrón, Valerie, Harper, David P., Keffer, David J.
Format: Article
Language:English
Subjects:
Activated carbon
Carbon
Carbon - chemistry
Composite materials
Crystallites
Decomposition
Distribution functions
Experiments
Fourier transforms
Graphene
Graphite
Industrial applications
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Lignin
Lignin - chemistry
modelling
Nanomaterials
Nanostructured materials
Neutron scattering
Pulping
Radial distribution
Raw materials
Structural analysis
sustainable
Sustainable materials
Synchrotrons
Temperature
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Summary: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. Radial distribution functions from X‐ray and neutron scattering of lignin‐based carbon composites (LBCCs) are investigated to characterize the local atomic environment and develop quantitative processing‐structure‐property‐performance relationships for the optimization of lignin‐based hard carbon anodes for Li and Na‐ion batteries. Modelling and analysis are completed with the Hierarchical Decomposition of the Radial Distribution Function.
ISSN:2191-1363
2191-1363
DOI:10.1002/open.202100220