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

Juanjuan Yan

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

Published: April 29, 2025

Language: Английский

Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight DOI
Sadegh Kaviani, Aigul Shamsieva,

Irina Piyanzina

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 705, P. 135752 - 135752

Published: Nov. 12, 2024

Language: Английский

Citations

5
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries DOI

Kuiyuan Chen,

Yanyan Feng

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(15)

Published: July 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.

Language: Английский

Citations

4
High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study DOI

Rezvan Rahimi,

Mohammad Solimannejad

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 192, P. 109411 - 109411

Published: Feb. 24, 2025

Language: Английский

Citations

0
Strain engineering of TiS 2 as Zn ion battery electrode material: a DFT study DOI
Yangqing Wang, Zhen Yang, Jiayin Song

et al.

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

Citations

0
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries DOI
Guilin Zhang,

Juanjuan Yan

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

Published: April 29, 2025

Language: Английский

Citations

0