Theoretical study on the effect of shear deformation on WSe₂ as a cathode material for calcium ion batteries

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(15)

Опубликована: Июль 29, 2024

Abstract In this paper, the first‐principles method is used to calculate electronic structure of intrinsic WSe 2 system and Ca adsorbed under shear deformation, diffusion barrier on studied in depth. The results show that deformation can effectively reduce band gap system, easily lead transition from semiconductor properties metal properties. adsorption leads change . contribution Ca‐d electrons an increase peak range 3–6 eV. reduces surface. This paper provides improvement for application field battery.

Язык: Английский

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Coupling effects of F-doping and Se-vacancies on SnSe2 as an anode for LIBs guided by first-principles calculations

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 108979 - 108979

Опубликована: Фев. 13, 2025

Язык: Английский

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Effect of different doping ratios of Ag ions on the performance of titanium-based β-PbO2 electrodes: DFT study + experimental validation

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 112301 - 112301

Опубликована: Март 1, 2025

Язык: Английский

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Strain engineering of TiS ₂ as Zn ion battery electrode material: a DFT study

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Март 24, 2025

The exploration of novel ion battery anode materials is pivotal for the progression future energy storage technologies. This study investigates structural stability, electronic characteristics, and electrochemical performance TiS2 monolayers as a potential material zinc-ion batteries. computational results reveal that adsorption reaches its peak when zinc occupies H position. intrinsic properties indicate it behaves semiconductor with bandgap 0.793 eV. Upon intercalation zinc, band structure transitions to exhibit metallic resulting in 0 Furthermore, diffusion barrier on surface calculated be 0.065 theoretical capacity monolayer determined 957.35 mAh/g. findings this research may offer valuable insights innovative approaches optimising new materials.

Язык: Английский

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Electrochemical performance of janus MoB as lithium-ion battery anode by bifunctional group O and S strategy

Journal of Energy Storage, Год журнала: 2024, Номер 100, С. 113681 - 113681

Опубликована: Сен. 19, 2024

Язык: Английский

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