Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics

27 January 2025, Version 1

Abstract

Na-V-P-O glasses are promising cathode materials for sodium ion batteries, and yet a thorough understanding of their atomic scale behavior has so far been elusive. In this work we integrate structural and electrochemical experiments with first-principles and large-scale machine learning-accelerated molecular dynamics to elucidate quantitatively the interplay among structure, bonding, and ion mobility on space and time scales of unprecedented extensions. We unravel the existence of a broad V coordination distribution together with heterogeneous Na-ion mobility featuring percolation channels. Our results are instrumental in the search of NVP glasses optimization for electrochemical applications.

Keywords

Glasses
first-principles
molecular dynamics
machine learning
structure
ionic mobility
energy storage
X-rays diffraction
Electrochemical spectroscopy
Sodium ions

Supplementary materials

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Supplementary Information
Description
This Supplementary Information provides additional details on the experimental and computational methodologies employed in this work for the studied VP (VxOx–P2O5) and NVP (Na2O–VxOx–P2O5) glass systems.
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