Selecting electronic transitions between graphyne and lithium ions for entanglement generation using new organic material DOI

Lucas Santos de Morais Silva,

Wesley B. Cardoso, Guilherme Colherinhas

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1238, P. 114692 - 114692

Published: June 12, 2024

Language: Английский

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
Capacities of carbon, germanium, aluminum nitride, and aluminum phosphide nanotubes and nanocages as anode electrodes in Li-, Na-, and Mg-ion batteries DOI
Farag M. A. Altalbawy,

Ahmad Alkhayyat,

Prakash Kanjariya

et al.

Ionics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 3, 2025

Language: Английский

Citations

0
Evaluation of orthorhombic dialuminium dinitride as electrode material for Magnesium ion batteries DOI
Rahadian Zainul, María José Mendoza Salazar, John Gordon

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114115 - 114115

Published: Feb. 1, 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
Great Impetus of Microscopic Theoretical Analyses for the Advancement of Magnesium-based Batteries DOI

Miao Tian,

Zhitao Wang, Hui Ying Yang

et al.

Energy storage materials, Journal Year: 2024, Volume and Issue: 74, P. 103918 - 103918

Published: Nov. 22, 2024

Language: Английский

Citations

0
Selecting electronic transitions between graphyne and lithium ions for entanglement generation using new organic material DOI

Lucas Santos de Morais Silva,

Wesley B. Cardoso, Guilherme Colherinhas

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1238, P. 114692 - 114692

Published: June 12, 2024

Language: Английский

Citations

0