A first principles study of corundum V<sub>2</sub>O<sub>3</sub> material as a promising anode for Li/Mg/Al-ion batteries

Bahadou, Samira Ait; Ez‐Zahraouy, H.

doi:10.1039/d2cp00596d

Cited by 7 publications

(1 citation statement)

References 57 publications

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“…Al-ion batteries show promise as a sustainable energy storage solution. V 2 O 3 is a potential negative electrode material, while [EMIm]Cl electrolytes could provide a safe alternative to lithium-ion batteries. , A viable cathode material for Al dual-ion batteries, graphdiyne, is currently under exploration. Graphdiyne improved battery performance with enhanced capacity, durability, voltage, thermodynamic stability, diffusion properties, and electronic conductivity upon AlCl 4 adsorption .…”

Section: Introductionmentioning

confidence: 99%

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Shaikh,

Cornil,

Dar

et al. 2023

Energy Fuels

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The search for suitable two-dimensional (2D) anode materials is crucial to drive the progress of multivalent metal-ion batteries capable of delivering exceptional performance, specifically with very fast charging and discharging rates. In this research, we have unveiled novel insights at the density functional theory level, with the workability of 2D puckered silicon monosulfide (α-SiS) as a probable anode material for multivalent metal-ion batteries using Na, Ca, and Al ions. Exploring the stability aspects of both structural and dynamic levels in the α-SiS nanosheet was estimated through the calculation of cohesive energy and non-imaginary phonon frequencies. The α-SiS nanosheet exhibited negative adsorption energies of −1.45, −0.92, and −2.67 eV for Na, Ca, and Al ions, respectively. Additionally, it was observed that the introduction of mono-, di-, and tri-metal atoms to the surface of the α-SiS nanosheet transformed its semiconducting nature into a metallic phase. Minimal activation energies for the active ion migration of Na (0.066 eV), Ca (0.067 eV), and Al (0.18 eV) on the surface of the α-SiS nanosheet suggest high diffusion and optimal charge/discharge functionality. Furthermore, diminished mean operating voltages of 0.44 V (Na), 0.43 V (Ca), and 0.55 V (Al) were attained and improved the theoretical storage performance of 2046.81 mAh/g (Na), 1643.02 mAh/g (Ca), and 2422.76 mAh/g (Al) for the α-SiS nanosheet. The results of this work suggest that the α-SiS nanosheet has the potential to play a crucial role as a hopeful anode material for the creation of budget-friendly, high-functioning metal-ion batteries using Na, Ca, and Al ions.

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Section: Introductionmentioning

confidence: 99%

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Shaikh,

Cornil,

Dar

et al. 2023

Energy Fuels

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Electrochemical sodium storage properties in monolayer VOPO4: A density functional theory prediction

Wu,

Deng,

Zhong

et al. 2024

Chemical Physics

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Progress in improving the performance of inorganic cathodes for aluminium-ion batteries

Yang,

Huang

2024

Journal of Energy Storage

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A first principles study of corundum V₂O₃ material as a promising anode for Li/Mg/Al-ion batteries

Abstract: In this work the electrochemical properties of corundum V2O3 are calculated using the first principle calculations. Our results highly recommend V2O3 as promising anode for both MIBs and AIBs.

Cited by 7 publications

References 57 publications

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Electrochemical sodium storage properties in monolayer VOPO4: A density functional theory prediction

Progress in improving the performance of inorganic cathodes for aluminium-ion batteries

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A first principles study of corundum V2O3 material as a promising anode for Li/Mg/Al-ion batteries

Abstract: In this work the electrochemical properties of corundum V2O3 are calculated using the first principle calculations. Our results highly recommend V2O3 as promising anode for both MIBs and AIBs.

Cited by 7 publications

References 57 publications

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Electrochemical sodium storage properties in monolayer VOPO4: A density functional theory prediction

Progress in improving the performance of inorganic cathodes for aluminium-ion batteries

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Product

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A first principles study of corundum V₂O₃ material as a promising anode for Li/Mg/Al-ion batteries