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Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+AlTi2-(PO4)3 (LATP)
Mert Y Sengul1, Arnaud Ndayishimiye2, Wonho Lee2,3
1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
Physical Chemistry Chemical Physics : PCCP
|February 3, 2022
Summary
Understanding aqueous dissolution of multicomponent materials like Li1+AlTi2-(PO4)3 is key. This study reveals its sequential surface dissolution and secondary phase formation.
Area of Science:
- Materials Science
- Chemistry
- Computational Modeling
Background:
- Understanding the aqueous dissolution of multicomponent materials is crucial for predicting their long-term stability and performance.
- Lithium aluminum titanium phosphate (Li1+xAlxTi2-x(PO4)3) is a promising material with applications in solid-state batteries and waste immobilization.
Purpose of the Study:
- To elucidate the atomistic mechanisms governing the aqueous dissolution of Li1+AlTi2-(PO4)3.
- To investigate the sequential steps and intermediate phases during the dissolution process at the material-water interface.
Main Methods:
- Combined ReaxFF reactive force-field simulations with experimental techniques (e.g., surface analysis, spectroscopy).
- Investigated the Li1+AlTi2-(PO4)3-water interface at the atomic level.
Main Results:
- Demonstrated that the surface dissolution of Li1+AlTi2-(PO4)3 is a sequentially dynamic process.
- Identified phosphate dissolution as the initial step that destabilizes the NASICON structure.
- Observed the formation of a titanium-rich secondary phase following the structural destabilization.
Conclusions:
- The dissolution of Li1+AlTi2-(PO4)3 proceeds through a distinct sequence of events, initiated by phosphate release.
- The destabilization of the NASICON structure leads to the formation of new, titanium-rich phases, impacting material stability.
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