Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications.

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Sodium-Vanadium-Phosphate (Na-V-P-O) glasses are investigated for sodium-ion battery applications.
• Understanding their atomic-scale behavior is crucial for optimizing performance but remains challenging.

Purpose of the Study:

• To quantitatively elucidate the interplay between structure, bonding, and ion mobility in Na-V-P-O glasses.
• To extend the understanding of these properties to unprecedented space and time scales.

Main Methods:

• Combined experimental techniques (structural, electrochemical) with computational approaches.
• Utilized first-principles calculations and large-scale machine learning-accelerated molecular dynamics.

Main Results:

• Unraveled a broad Vanadium (V) coordination distribution within the glass structure.
• Identified heterogeneous sodium-ion (Na-ion) mobility characterized by percolation channels.

Conclusions:

• The findings provide a detailed atomic-scale understanding of Na-V-P-O glasses.
• These insights are instrumental for guiding the optimization of these glasses for enhanced electrochemical applications.