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In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
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Li-Ion Localization and Energetics as a Function of Anode Structure.

Nicholas W McNutt1, Marshall McDonnell1, Orlando Rios2

  • 1Department of Chemical and Biomolecular Engineering, University of Tennessee , Knoxville, Tennessee 37996, United States.

ACS Applied Materials & Interfaces
|January 21, 2017
PubMed
Summary
This summary is machine-generated.

Novel lignin-derived carbon composites show superior lithium-ion (Li-ion) storage capacity. Optimized composite structures with high interfacial areas and hydrogen-terminated crystallites enhance Li-ion adsorption for better battery performance.

Keywords:
Li-ionanodebatterycarboncompositeenergeticsmolecular dynamicsneutron diffraction

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Traditional graphitic anodes have limitations in lithium-ion (Li-ion) storage mechanisms.
  • Lignin-derived carbon composites offer a novel alternative with distinct ion storage properties.
  • Hydrogen termination on carbon structures plays a key role in Li-ion adsorption.

Purpose of the Study:

  • To investigate how carbon composite anode structure influences Li-ion localization and energetics.
  • To understand the impact of composite density, crystallite size, and carbon fraction on ion storage.
  • To correlate structural properties with Li-ion binding energies and storage capacity.

Main Methods:

  • Combined computational molecular dynamics simulations with experimental neutron scattering.
  • Analyzed structural properties using pair distribution functions and 3D atomic density distributions.
  • Evaluated Li-ion binding energetics through energy and charge distribution analysis.

Main Results:

  • Composite structure significantly alters the amorphous-crystalline interface, impacting Li-ion storage.
  • High volume fraction of small crystallites leads to the highest ion storage capacity due to increased interfacial area.
  • Favorable Li-ion adsorption occurs at interfaces where hydrogen-terminated graphitic crystallites are present, enabling reversible adsorption.

Conclusions:

  • Processing conditions that modify composite structure directly impact Li-ion storage mechanisms.
  • Lignin-derived carbon composites with optimized structures exhibit enhanced Li-ion storage capabilities.
  • The findings provide insights for designing advanced anode materials for improved battery performance.