Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na–S and Na–Se batteries

Jakhar, Mukesh; Barone, Veronica; Ding, Yi

doi:10.1039/d4nr01134a

Nanoscale

2024

DOI: 10.1039/d4nr01134a

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Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na–S and Na–Se batteries

Mukesh Jakhar,

Veronica Barone,

Yi Ding

Abstract: Density functional theory simulations were employed to investigate the charging and discharging kinetics of Na–S and Na–Se electrodes by utilizing single transition metal atoms supported on reduced graphitic carbon nitride surfaces.

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Cited by 2 publications

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Thgraphene with High Polysulfide Anchoring Ability and Catalytic Performance for Advanced Na–S Batteries: A First-Principles Study

Wang,

Chai,

Sun

et al. 2024

Langmuir

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The sodium−sulfur (Na−S) batteries, with advantages such as high energy density, high specific capacity, and low cost, have attracted significant attention in the field of rechargeable batteries in recent years. However, their practical application still faces many challenges. In this study, we employ first-principles calculations to investigate the performance of a 2D carbon allotrope, thgraphene, as an anchoring material in Na−S batteries. Our studies reveal that thgraphene possesses the modest adsorption strength (0.70−1.75 eV) toward S 8 /Na 2 S n species, which is beneficial for inhibiting the dissolution and shuttle effect of sodium polysulfides. Furthermore, thgraphene demonstrates excellent bifunctional catalytic activity, displaying reduced Gibbs free energy barrier (0.58 eV) for sulfur reduction reaction (SRR) and lower Na 2 S decomposition barrier (0.76 eV); thus, it would greatly enhance the electrode reaction kinetics during the charge/discharge processes. Additionally, we find that applying certain strain can not only maintain the adsorption strength of S 8 /Na 2 S n species but also improve the sulfur reaction activity. These theoretical findings provide an avenue for the potential application of thgraphene in Na−S batteries.

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Thgraphene with High Polysulfide Anchoring Ability and Catalytic Performance for Advanced Na–S Batteries: A First-Principles Study

Wang,

Chai,

Sun

et al. 2024

Langmuir

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Nanocatalysis in cathode pre-lithiation for lithium-ion batteries: progress and challenges

Niu,

Qiu,

Chen

et al. 2024

Nanoscale

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Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na–S and Na–Se batteries

Abstract: Density functional theory simulations were employed to investigate the charging and discharging kinetics of Na–S and Na–Se electrodes by utilizing single transition metal atoms supported on reduced graphitic carbon nitride surfaces.

Cited by 2 publications

References 80 publications

Thgraphene with High Polysulfide Anchoring Ability and Catalytic Performance for Advanced Na–S Batteries: A First-Principles Study

Thgraphene with High Polysulfide Anchoring Ability and Catalytic Performance for Advanced Na–S Batteries: A First-Principles Study

Nanocatalysis in cathode pre-lithiation for lithium-ion batteries: progress and challenges

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