Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер 705, С. 135752 - 135752

Опубликована: Ноя. 12, 2024

Язык: Английский

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

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 192, С. 109411 - 109411

Опубликована: Фев. 24, 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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First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Апрель 29, 2025

Язык: Английский

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First‐Principles Study of Tuneable Electrochemical Performance of Zr‐Based Bimetallic Mxenes as Anode Materials for Li and Na‐Ion Batteries: Exploring the Synergistic Effect of Transition Metals

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(14)

Опубликована: Май 30, 2025

ABSTRACT In this study, we investigate the potential of bimetallic MXenes as advanced anode materials for lithium‐ion batteries (LIBs) and sodium‐ion (NIBs). Using first‐principles density functional theory (DFT), systematically examined electrochemical performance Zr‐based MXenes, Zr 2 MC O , M ZrC ( = Sc, Ti, V), including their structural stability, electronic properties, adsorption characteristics, ion diffusion behavior. The strategic incorporation 3d transition metals induces pronounced synergistic effects, significantly enhancing conductivity, with Sc exhibiting highest states at Fermi level (9.375 states/eV). computed energies confirm strong Li/Na interactions, particularly in which displays exceptional affinities −2.754 −2.241 eV Li Na, respectively. Additionally, achieves a remarkable theoretical specific capacity 429 mA h g −1 NIBs 213 LIBs. Furthermore, TiC exhibits lowest average open‐circuit voltage (OCV), measured 0.33 V 1.23 Notably, introduction enhances Na‐ion while selectively optimizing Li‐ion mobility, barrier (0.273 eV) facilitating transport (0.309 eV). stability analysis confirms that these exhibit minimal lattice distortion robust mechanical integrity during lithiation sodiation. Our results highlight effects metal combinations tailoring properties positioning them promising candidates high‐performance energy storage applications.

Язык: Английский

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DFT-based evaluation of C3N2 nanosheet as sensor against industrial gaseous effluents: NH3, NCl3, NF3, COCl2, and SOCl2

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Июнь 1, 2025

Язык: Английский

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