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June 7, 2026Journal of Energy StorageOpen Access

Atomistic simulation studies of inserted Li+, Na+ and Mg2+ in nanosphere TiO2 for metal ion batteries

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Authors

BRB.N. RikhotsoNPNgoepe Pe

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Overview

Simulations reveal ion transport and structural stability in TiO₂ nanospheres intercalated with Li+, Na+, and Mg2+, suggesting potential for advanced batteries.

Key Points

  • This research aims to investigate the structural and thermodynamic behaviours of TiO₂ nanospheres intercalated with different metal ions.
  • Conducted classical molecular dynamics simulations with a mixed-phase TiO₂ model containing 15,972 atoms.
  • Intercalated Li+, Na+, and Mg2+ ions at varying molar fractions and subjected to thermal annealing and controlled cooling.
  • Evaluated interatomic forces using the Born model with Coulombic and Buckingham potentials.
  • Mg2+ showed superior retention and thermodynamic stability within the TiO₂ matrix compared to Li+ and Na+.
  • Li+ exhibited the highest diffusivity across all concentrations due to its smaller ionic radius.
  • Microstructural evaluations indicated the formation of stable crystalline structures that enhance structural robustness.

Cite This Study

Rikhotso et al. (2026) studied this question.

synapsesocial.com/papers/6a250a3c7def13d035e1a7dbhttps://doi.org/10.1016/j.est.2026.122960
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