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Combining the pair distribution function and computational methods to understand lithium insertion in Brookite

Damien Dambournet¹, Karena W Chapman, Marina V Koudriachova

¹Chemical Sciences and Engineering Division, Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA. damien_dambournet@yahoo.fr

Inorganic Chemistry

|June 2, 2011

Summary

X-ray pair distribution function (PDF) analysis reveals that titanium dioxide (TiO2) Brookite maintains its framework structure during lithium intercalation, contrary to previous assumptions of amorphization. This structural integrity is key to understanding its electrochemical performance.

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Area of Science:

Materials Science
Solid-State Chemistry
Electrochemistry

Background:

Traditional powder diffraction suggests Brookite TiO2 amorphizes upon lithium insertion.
Understanding the structural changes during lithiation is crucial for battery material development.

Purpose of the Study:

To investigate the structural evolution of electrochemically lithiated TiO2 Brookite.
To reconcile discrepancies between diffraction data and proposed structural models.

Main Methods:

Combined X-ray pair distribution function (PDF) analysis and first-principles calculations.
Probed local and intermediate-range atomic structure of lithiated TiO2 Brookite.

Main Results:

PDF analysis confirmed the TiO2 framework connectivity is maintained during lithium intercalation.
Observed framework expansions along the a and b axes.
First-principles calculations identified five-coordinate Li+ sites and proposed a structural model consistent with PDF data and electrochemical behavior.

Conclusions:

Electrochemical lithiation of TiO2 Brookite preserves the framework structure through local distortions.
Lithium ions occupy five-coordinate sites, accommodating strain within the lattice.
The developed structural model accurately reflects experimental observations and explains electrochemical performance.