The potential application of VS2 as an electrode material for Mg ion battery: A DFT study

Yang, Jingdong; Wang, Jinxing; Dong, Xiaoyang; Luan, Zhu; Hou, Dewen; Zeng, Wen; Wang, Jingfeng

doi:10.1016/j.apsusc.2020.148775

Cited by 69 publications

(40 citation statements)

References 34 publications

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“…Recently, magnesium (Mg) batteries have attracted much attention due to their outstanding advantages including s no dendrite growth and stable performance. [1][2][3] However, current Mg batteries still have some shortcomings, including slow ion transport, easy collapse of the structure, and difficulty in deintercalation and insertion of Mg ions; and the insufficient performance of Mg batteries in some special application conditions, such as different temperatures. 4,5 In order to address these problems, a large number of studies have been conducted.…”

Section: Introductionmentioning

confidence: 99%

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

Liu

Zhong

et al. 2021

Nanoscale Adv.

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Section: Introductionmentioning

confidence: 99%

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

Liu

Zhong

et al. 2021

Nanoscale Adv.

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“…The calculated E ads values for Mg are summarized in Table . It can be observed that with edge passivation, the Mg adsorption is smoother at the Si 2 BN ribbon edge where the adsorption energy falls in the suitable battery operating range. , …”

Section: Results and Discussionmentioning

confidence: 99%

“…It can be observed that with edge passivation, the Mg adsorption is smoother at the Si 2 BN ribbon edge where the adsorption energy falls in the suitable battery operating range. 32,55 In Figure 9k, it is evident that, even with 15 Mg adsorption, the Si 2 BN-3H ribbon structure is not getting disintegrated and retains its planar structure with significant structural distortion. However, this significant structural distortion can be attributed to the distinct electrostatic repulsive interactions between the loaded cationic Mg ++ ions, which have a separation distance of 2.81A ̊, shorter than that in Mg metal (3.197 Å).…”

Section: Mg Adsorption On the Hydrogen-passivated Si 2 Bn Ribbon To U...mentioning

confidence: 99%

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

et al. 2021

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Efficient energy storage devices like rechargeable batteries have a vital role in the modern society to cater for an ever-increasing demand of energy. In this context, magnesium-ion batteries (MIBs) have emerged as high-capacity energy storage systems. However, the progress in this area is hindered due to the lack of suitable anode materials for efficient Mg2+ ion storage and diffusion. In this study, using state-of-the-art density functional theory (DFT) simulations, we have systematically investigated novel one-dimensional Si2BN nanoribbons as anode materials for MIBs applications. Our calculations confirm the structural stability and metallic character of pristine (Si2BN) and hydrogen functionalized (Si2BN-H) nanoribbons upon Mg adsorptions. We find Mg adsorption energies in the ranges of −1.2 to −1.8 (−1.8 to −2.0) eV for 25% (20%) coverages in Si2BN (Si2BN-H), respectively, which are strong enough to mitigate the Mg aggregation. Maximum specific capacities of 661.865 (550.421) mAh g–1 and open-circuit voltages of 0.7–1.1 (0.6–0.8) V are found for Si2BN (Si2BN-H), respectively. Diffusion barrier calculations based on nudge elastic band (NEB) methods reveal a relatively low barrier of 0.14 eV, which guarantees a robust diffusion of Mg ions and faster charge/discharge capability of Si2BN nanoribbons. These intriguing features confirm the potential of functional Si2BN nanoribbons as promising anode materials for MIBs.

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“…The computational tools may provide a deeper insight to study the electrolytes’ degradation or chemistry of electrodes. [ 255,256 ] Under the premise of achieving a stable metal–sulfur battery system with high energy density, these theoretical studies can be formulated to understand electrochemistry.…”

Section: Outlook and Future Perspectivementioning

confidence: 99%

Exploration of the Unique Structural Chemistry of Sulfur Cathode for High‐Energy Rechargeable Beyond‐Li Batteries

Sungjemmenla

Soni

Vineeth

et al. 2021

Adv Energy and Sustain Res

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The increased demand for energy has prompted users to seek alternative energy storage devices. Post‐Li‐ion battery chemistries have been considered potential contenders for the development of next‐generation battery technologies. The high specific capacity (≈1675 mAh g−1) and high natural abundance (≈953 ppm) of sulfur provide opportunities to meet the rigorous requirements of the market's demands, such as high energy density and low cost. When combined with a high capacity metal anode (e.g., Na ≈ 1165 mAh g−1, Mg ≈ 2205 mAh g−1, and Al ≈2980 mAh g−1), it leads to high energy density that can outperform the existing battery technologies, including high‐energy Li‐ion batteries. Despite the unique attributes of the sulfur‐based battery system, it remains in infancy owing to the complex reaction chemistry of sulfur cathode, and the level of complexity increases with an increase in valency of metal ions. This review summarizes the unique aspects of a sulfur cathode essential to stabilizing sulfur cathode‐based high‐energy rechargeable batteries. Furthermore, deeper insight into the electrochemical performance of various metal–sulfur‐based systems has been provided. This review may pave the path for the researchers to accelerate the development of sulfur cathode for post‐Li‐ion batteries.

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The potential application of VS2 as an electrode material for Mg ion battery: A DFT study

Cited by 69 publications

References 34 publications

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Exploration of the Unique Structural Chemistry of Sulfur Cathode for High‐Energy Rechargeable Beyond‐Li Batteries

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The potential application of VS2 as an electrode material for Mg ion battery: A DFT study

Cited by 69 publications

References 34 publications

A novel rose-with-thorn ternary MoS2@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

A novel rose-with-thorn ternary MoS2@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Exploration of the Unique Structural Chemistry of Sulfur Cathode for High‐Energy Rechargeable Beyond‐Li Batteries

Contact Info

Product

Resources

About

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

A novel rose-with-thorn ternary MoS₂@carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery