Pré-Publication, Document De Travail Année : 2025

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

Résumé

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.

Dates et versions

hal-04959135 , version 1 (20-02-2025)

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Steve Dave Wansi Wendji, Remi Piotrowski, Antonio Familiari, Carlo Massobrio, Mauro Boero, et al.. 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. 2025. ⟨hal-04959135⟩
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