Theoretical study of SiC/WS2 layered heterojunction composite ceramics: Promoting ceramic process design

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115240 - 115240

Published: April 1, 2025

Language: Английский

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

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: March 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.

Language: Английский

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First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: April 29, 2025

Language: Английский

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