Exploring the potential of MB<sub>4</sub> (M = Cr, Mo, and W) MBenes as high-capacity anode materials for Ca-ion batteries: a DFT approach

Masood, M. Kashif; Wang, Jing; Song, Juntao; Liu, Ying

doi:10.1039/d4ta02176b

J. Mater. Chem. A

2024

DOI: 10.1039/d4ta02176b

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Exploring the potential of MB₄ (M = Cr, Mo, and W) MBenes as high-capacity anode materials for Ca-ion batteries: a DFT approach

M. Kashif Masood,

Jing Wang,

Juntao Song

et al.

Abstract: In a Ca-ion battery, positively charged calcium ions flow through a separator to the cathode. This leaves a negative charge of electrons on the anode. When charging, this flow is reversed.

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Cited by 6 publications

References 121 publications

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Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries

Yan,

Wang,

Tang

et al. 2024

Advanced Energy Materials

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Earth‐rich Ca2+ ions for energy storage can endow batteries with low‐cost and high‐energy merits, yet remain hampered by difficult Ca2+ plating/stripping and (de)intercalation. Herein, by bridging Zn2+/Ca2+‐storage chemistries, a high‐voltage and stable Ca2+‐based hybrid battery (CHB) in a hetero‐solvation electrolyte (HSE) is initially achieved. With a [Ca2+(H2O)(acetonitrile)(CF3SO3)−] hetero‐solvation unit, the HSE not only allows a reversible in situ Zn stripping/plating to circumvent the low‐capacity/high‐potential limitation of non‐stripping/plating‐type anodes for Ca2+ storage but also effectively overcomes kinetics‐sluggish Ca2+ (de)intercalation usually occurring in conventional organic electrolytes. The acetonitrile‐rich water‐lean anode interface synergized by the electrostatic shielding effect of Ca2⁺ ions plays a conducive role in facilitating highly reversible Zn stripping/plating. Moreover, the lubricating/shielding properties of water molecules in the hetero‐solvation unit effectively boost the Ca2+/Zn2+ co‐insertion/extraction into/from the KNiMnPB/G cathode. Consequently, the HSE affords an endurable Zn stripping/plating over 1600 h, endows KNiMnPB/G//Zn battery with a high operating voltage of up to 1.85 V at 0.1 A g−1, and demonstrates decent stability over 400 cycles at 1 A g−1, outperforming most aqueous Ca2+‐based batteries with non‐stripping/plating‐type anodes. This work sheds new light on the development of high‐voltage aqueous CHBs by bridging Zn2+/Ca2+‐storage chemistries, which would boost to pursue other high‐energy multivalent‐ion batteries.

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Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries

Yan,

Wang,

Tang

et al. 2024

Advanced Energy Materials

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MBenes: Powering the future of energy storage and electrocatalysis

Seetharaman,

Kandasamy,

Khanolkar

et al. 2024

Journal of Energy Storage

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The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

Masood,

Elaggoune,

Chaoui

et al. 2025

Materials Science in Semiconductor Processing

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Exploring the potential of MB₄ (M = Cr, Mo, and W) MBenes as high-capacity anode materials for Ca-ion batteries: a DFT approach

Abstract: In a Ca-ion battery, positively charged calcium ions flow through a separator to the cathode. This leaves a negative charge of electrons on the anode. When charging, this flow is reversed.

Cited by 6 publications

References 121 publications

Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries

Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries

MBenes: Powering the future of energy storage and electrocatalysis

The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

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Exploring the potential of MB4 (M = Cr, Mo, and W) MBenes as high-capacity anode materials for Ca-ion batteries: a DFT approach

Abstract: In a Ca-ion battery, positively charged calcium ions flow through a separator to the cathode. This leaves a negative charge of electrons on the anode. When charging, this flow is reversed.

Cited by 6 publications

References 121 publications

Bridging Zn2+/Ca2+‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca2+‐Based Hybrid Batteries

Bridging Zn2+/Ca2+‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca2+‐Based Hybrid Batteries

MBenes: Powering the future of energy storage and electrocatalysis

The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

Contact Info

Product

Resources

About

Exploring the potential of MB₄ (M = Cr, Mo, and W) MBenes as high-capacity anode materials for Ca-ion batteries: a DFT approach

Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries

Bridging Zn²⁺/Ca²⁺‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca²⁺‐Based Hybrid Batteries