Impact of doping on sodium self-diffusion in Na2Ti3O7
File(s)
Accepted version
Author(s)
Balaouras, Vasileios
Kelaidis, Dr Nikolaos
Chroneos, Alexander
Type
Journal Article
Abstract
There is intensive research by the community to improve materials for energy storage applications beyond lithium-ion batteries. The use of sodium as the charge carrier has benefits and can revolutionize the field. The wide use of sodium-ion batteries is partially hindered by the slow diffusion of sodium ions in the anode. Here we use density functional calculations to investigate the diffusion properties of sodium ions in Na2Ti3O7. We introduce trivalent (aluminium (Al), gallium (Ga), and scandium (Sc)) and tetravelant (silicon (Si), germanium (Ge), and tin (Sn)) substitutional dopants to calculate their impact on the Na self-diffusion process. Considering a potential migration pathway, sodium atoms migrate via the vacancy mechanism with an energy barrier of 0.69 eV in undoped Na2Ti3O7. This is substantially reduced by 0.3 eV when an Al substitutes for a titanium atom in the pathway of migration.
Date Acceptance
2025-09-02
Citation
AIP Advances
ISSN
2158-3226
Publisher
AIP Publishing LLC
Journal / Book Title
AIP Advances
Copyright Statement
Subject to copyright. This paper is embargoed until publication. Once published the Version of Record (VoR) will be available on immediate open access.
Publication Status
Accepted