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Lithiation of tin oxide: a computational study.

Andreas Pedersen1, Mathieu Luisier

  • 1Integrated Systems Laboratory, ETH Zurich , 8092 Zurich, Switzerland.

ACS Applied Materials & Interfaces
|November 21, 2014
PubMed
Summary

Lithiation of tin oxide (SnO) forms a layered structure, not nanoclusters. This new model explains SnO volume expansion during lithiation and proposes a "zipper" mechanism for tin oxide to lithium oxide transformation.

Keywords:
anodedensity functional theorylithiationlithium ion batteriesnucleationtin oxide

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Solid-State Chemistry

Background:

  • Understanding the lithiation mechanism of tin oxide (SnO) is crucial for developing advanced battery materials.
  • Current models often assume tin nanocluster formation, which does not fully explain experimental observations.

Purpose of the Study:

  • To propose a new model for the lithiation of pristine SnO.
  • To explain the observed tin-oxygen bonds and volume expansion during SnO lithiation.
  • To elucidate the transformation pathway from SnO to lithium oxide (Li2O).

Main Methods:

  • Theoretical modeling of the lithiation process.
  • Analysis of experimental data on tin bonds and volume changes.
  • Investigation of nucleation mechanisms.

Main Results:

  • Lithiation of SnO forms a layered LiXO structure with expelled tin atoms forming surface planes.
  • This model accounts for various tin bonds and explains three distinct volume expansion phases during lithiation.
  • A "zipper" nucleation mechanism is proposed for the SnO to Li2O transformation.

Conclusions:

  • The proposed lithiation model challenges existing assumptions about tin segregation.
  • The model successfully explains the complex volume changes observed during SnO lithiation.
  • The "zipper" mechanism offers insight into the transformation kinetics of tin oxide-based battery materials.