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Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO2.

Spencer Dahl1, Toshihiro Aoki2, Amitava Banerjee3

  • 1Department of Materials Science and Engineering, University of California, Davis, California 95616, United States.

Chemistry of Materials : a Publication of the American Chemical Society
|September 19, 2022
PubMed
Summary
This summary is machine-generated.

Atomistic simulations predict dopant behavior in lithium-ion battery cathodes. Computational modeling and experimental validation show dopant segregation at interfaces enhances cathode stability and performance.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Lithium-ion batteries are vital for energy storage, with cathode interface stability crucial for performance.
  • Interfacial engineering via chemical modification can mitigate cathode degradation mechanisms.
  • Understanding dopant behavior at cathode surfaces and grain boundaries is key for improved battery design.

Purpose of the Study:

  • To computationally evaluate dopant interfacial segregation trends in LiCoO2 cathodes.
  • To assess the predictive capability of atomistic simulations for cathode design.
  • To investigate the segregation potential and stabilization effects of various dopants on LiCoO2 interfaces.

Main Methods:

  • Atomistic simulations were used to study dopant segregation on LiCoO2 surfaces ({001}, {104}) and grain boundaries (Σ3, Σ5).
  • A range of isovalent and aliovalent dopants (e.g., Mg2+, La3+, Ti4+, V5+) were computationally substituted into Co3+ sites.
  • Scanning transmission electron microscopy-electron energy loss spectroscopy (STEM-EELS) was employed for experimental validation.

Main Results:

  • Dopant segregation energy correlated linearly with ionic radius for different dopant valencies across surfaces and grain boundaries.
  • Segregation potential varied with surface chemistry and grain boundary structure, with higher energies observed for the Σ5 grain boundary and {104} surface.
  • Experimental validation confirmed predicted lanthanum enrichment at grain boundaries and surfaces in synthesized nanoparticles.

Conclusions:

  • Atomistic simulations are effective predictive tools for understanding dopant interfacial segregation in cathode materials.
  • Dopant selection based on ionic size and interface type can optimize cathode stability and battery performance.
  • Experimental validation confirms the reliability of computational predictions for guiding cathode material design.