Surface potential-determined performance of Ti3C2T2 (T = O, F, OH) and Zr3C2T2 (T = O, F, OH, S) MXenes as anode materials of sodium ion batteries

Zha, Xian‐Hu; Ma, Xingxiao; Luo, Jingting; Fu, Chen

doi:10.1039/d2nr02271k

Cited by 12 publications

(7 citation statements)

References 73 publications

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“…129 Very recently, it was shown that Zr 3 C 2 O 2 has sodium storage capabilities comparable to Ti 3 C 2 O 2 and higher than Zr 3 C 2 T 2 (T = F, OH, S). 130…”

Section: Applications Of Non-ti Mxenesmentioning

confidence: 99%

“…129 Very recently, it was shown that Zr 3 C 2 O 2 has sodium storage capabilities comparable to Ti 3 C 2 O 2 and higher than Zr 3 C 2 T 2 (T = F, OH, S). 130 Combined with excellent conductivity, the increased interlayer distance in Nb 4 C 3 T x with Li insertion during cycling enabled them to exhibit superior storage performance compared to titanium-based anodes. 131 Hf 3 C 2 T x was predicted to be a viable storage material with good conductivity, high structural stability, low diffusion energy barrier, and low open circuit voltage.…”

Section: Batteriesmentioning

confidence: 99%

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Recent advances in MXenes: beyond Ti-only systems

Venkateshalu,

Shariq,

Kim

et al. 2023

J. Mater. Chem. A

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“…129 Very recently, it was shown that Zr 3 C 2 O 2 has sodium storage capabilities comparable to Ti 3 C 2 O 2 and higher than Zr 3 C 2 T 2 (T = F, OH, S). 130…”

Section: Applications Of Non-ti Mxenesmentioning

confidence: 99%

Section: Batteriesmentioning

confidence: 99%

Recent advances in MXenes: beyond Ti-only systems

Venkateshalu,

Shariq,

Kim

et al. 2023

J. Mater. Chem. A

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“…Noteworthily, the work functions in several hydroxyl-terminated configurations are even lower than that in Sc 2 C(OH) 2 , which was found to be the lowest work function material reported previously . The low work function in these hydroxyl-terminated MXenes could be ascribed to the high potential of surface hydrogen atoms . Based on these low work functions, these lanthanide-based MXenes could have potential applications in field emitter cathodes.…”

Section: Resultsmentioning

confidence: 99%

“…53 The low work function in these hydroxyl-terminated MXenes could be ascribed to the high potential of surface hydrogen atoms. 78 Based on these low work functions, these lanthanide-based MXenes could have potential applications in field emitter cathodes.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

et al. 2022

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As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. For more functional applications, it is of great significance to determine new MXene members. Here, we theoretically expand the M elements of MXenes to the lanthanide series. Based on density functional theory calculations, the bare lanthanide-based carbides M2C (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) and the corresponding fluorine- and hydroxyl-terminated configurations are investigated. Most of the fluorine- and hydroxyl-terminated MXenes investigated are half-metals. Specifically, in the half-metallic Eu2CF2, the spin-down states show a band gap larger than 2 eV, implying this configuration’s potential applications in spin generation and injection. Both Gd2CT2 (T = F and OH) are magnetic semiconductors. The former shows an indirect band gap of 1.38 eV, while the latter presents a direct one of 0.882 eV. These two configurations also show large magnetic moments higher than 13.7 μB per unit cell. All the hydroxyl-terminated MXene members show relatively low work functions, with the lowest value of 1.46 eV determined in Tm2C(OH)2. These predicted electronic properties imply that the lanthanide-based MXenes could have potential applications in spintronics, information storage, near-infrared detectors, field effect transistors, and field emitter cathodes.

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“…But the performance of this electrode material depends upon the transition metal, nature of surface terminal group, and “X” element in MXene. With the aid of first‐principle DFTcalculations, Zha et al 57 studied about the performance of Zr 3 C 2 T 2 ( T x = O, F, OH, S) as an anode material for SIBs. They found that Zr 3 C 2 O 2 and Zr 3 C 2 S 2 is adsorbing double layers of Na atoms on both sides and the former one has larger capacitance due to its reduced weight and volume.…”

Section: Applications Of Zr‐based Mxenes In Rechargeable Batteriesmentioning

confidence: 99%

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

Thomas¹,

Cherusseri

2023

Energy Storage

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Advancement in the field of nanoscience and nanotechnology has envisaged the development of novel materials for a better human life. Nanomaterials have attracted the scientific research for the past three decades and are widely explored for multifunctional applications. Research is ongoing to understand the properties of various emerging nanomaterials such as MXenes, MBenes, transition metal dichalcogenides, black phosphorous, and so forth to name a few. Among the various layered two‐dimensional (2D) materials, transition metal carbides/nitrides/carbonitrides (collectively known as MXenes) have received profound interest due to their exciting physical and chemical properties. Among the MXene family, titanium‐based MXenes have been explored the most. But the research on non‐titanium‐based MXenes are still in the developing stage. Zirconium (Zr)‐based MXenes are the emerging materials having peculiar characteristics. Herein, we discuss the syntheses, properties, and application of Zr‐based MXenes. Initially, the MAX phases of Zr‐based MXenes are discussed. Further, the synthesis of Zr‐based MXenes by various methods are included. Furthermore, the applications of Zr‐based MXenes in rechargeable batteries such as lithium‐ion batteries, sodium‐ion batteries, potassium‐ion batteries, and so forth are reviewed.

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Surface potential-determined performance of Ti₃C₂T₂ (T = O, F, OH) and Zr₃C₂T₂ (T = O, F, OH, S) MXenes as anode materials of sodium ion batteries

Abstract: Performances of MXenes as anode materials are dependent on the size and fluctuation amplitude of the surface potential.

Cited by 12 publications

References 73 publications

Recent advances in MXenes: beyond Ti-only systems

Recent advances in MXenes: beyond Ti-only systems

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

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