First-principles study of magnesium metal ion battery anode materials based on two-dimensional PtTe ₂

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 3, 2025

Ionic batteries, which have advantages such as high energy density, long cycle life, good safety performance, and being environmentally friendly, are widely used in fields aerospace, portable electronic devices, new electric vehicles. This paper uses first-principles methods based on density functional theory to select monolayer PtTe2 the battery anode material. A comprehensive study will be conducted performance by adsorbing metal Mg atoms, with a detailed discussion adsorption properties diffusion processes of ionic during this process, well parameters theoretical specific capacity average open-circuit voltage. The results show that adsorbed system (PtTe2/Mg) exhibits indirect semiconductor band gap 0.341 eV. two-dimensional magnesium ion has low barrier 0.117 computational provide reference for practical development future research.

Язык: Английский

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MoSe ₂ as a potential anode material for calcium ion batteries: first-principles study

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Март 26, 2025

Язык: Английский

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First‐Principles Calculation of SnSe₂ Material as Anode Material of Zinc Ion Battery

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(21)

Опубликована: Окт. 28, 2024

ABSTRACT The development of high‐performance ion battery anode materials is conducive to the rapid urban rail transit. Based on first‐principles calculations, this paper studies potential performance recently discovered two‐dimensional material SnSe 2 as a negative electrode for zinc batteries. By calculating adsorption energy, most stable configuration Zn was determined. band gap intrinsic decreases after strain, which promotes transition carriers. opens strain occurs in adsorbed system (Zn‐SnSe ), confirms regulation gap. lowest diffusion barrier 0.083 eV. theoretical storage capacity calculated be 387.550 mAh/g. calculation results provide parameters application

Язык: Английский

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The effect of strain effect on WS2 monolayer as a potential delivery carrier for anti-myocardial infarction drug: First-principles study

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(9)

Опубликована: Авг. 20, 2024

Язык: Английский

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