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.
Supplementary materials
Title
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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