A systematic computational investigation of lithiation-induced structural phase transitions of O-functionalized MXenes

Hu, Qianku; Ji, Yuhuan; Li, Dandan; Wang, Zhe; Han, Kun; Wu, Qinghua; Wang, Junkai; Xia, Qixun; Wang, Libo; Zhou, Aiguo

doi:10.1039/d3cp00012e

Cited by 3 publications

(2 citation statements)

References 68 publications

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“…10 These properties are attributed to their abundant surface chemistry, superior electronic transmission capability, and distinct hydrophilicity. 11–18 Among these applications, their role in energy domains is particularly noteworthy due to the remarkable performance offered by numerous materials within the MXene family. Nevertheless, the persisting issue of dendrite formation in batteries remains unresolved within MXene materials.…”

Section: Introductionmentioning

confidence: 99%

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Zhou,

Shen,

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Zhou,

Shen,

et al. 2024

Phys. Chem. Chem. Phys.

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“…Efficient energy storage systems have always been a core topic of global interest systems have profoundly impacted daily life, with applications ranging from portable devices, electric and hybrid vehicles, to large power grids and various electronic equipment [1,2]. In the energy storage market, rechargeable lithium-ion batteries (LIBs) dominate due to their high energy 4 These authors contributed equally to this work.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional Si₂C material exhibits efficient conductive properties and outstanding capacitance characteristics in Li/Na/K-ion batteries

He,

Shen,

Zhou

et al. 2024

J. Phys. D: Appl. Phys.

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To improve the performance of energy storage devices, research into anode materials is essential. This study explores the potential of two-dimensional (2D) materials, particularly silicon carbide (Si2C), to enhance the efficacy of lithium-ion batteries (LIBs), sodium-ion batteries (SIBs), and potassium-ion batteries (KIBs). Our first-principles calculations indicate that Si2C achieves storage capacities of 174.7mAh g−1 for LIBs, 436.8 mAh g−1 for SIBs, and 349.4 mAh g−1 for KIBs. The exceptional performance of Si2C comes from its high conductivity, large surface area, high capacitance, synergistic atomic radius and electronegativity effects. Furthermore, this study delves into the diffusion kinetics of Li/Na/K-ions in Si2C, revealing extremely low energy barriers and uncovering the fundamental principles behind its superior electrochemical performance. This research emphasizes Si2C's potential in energy storage, highlighting its capacity and diffusion advantages for Li/Na/K-ion batteries.

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Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene

Liu,

Li,

Zhang

et al. 2023

Adv Quantum Tech

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MXene is widely used as electrode material because of its excellent performance. A new branch, i‐MXene is recently synthesized and confirmed to have superior performance. Density functional theory is used to investigate the structural and electronic properties, magnetic anisotropy and quantum capacitance of Cr2/3Sc1/3CO2 i‐MXene. The results indicate that the three models are stable and have magnetism, which originates from Cr‐d states. Cr2/3Sc1/3CO2 has higher work function and can be used as hole injection electrode. Model 2 prefers in‐plane as the magnetic easy direction, while the magnetic easy‐axis of model 3 is out‐of‐plane. The three models of Cr2/3Sc1/3CO2 are all suitable for anode material in whole voltage. Quantum capacitance, surface storage charges and electrode types at 233, 300, and 353 K are also investigated.

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A systematic computational investigation of lithiation-induced structural phase transitions of O-functionalized MXenes

Abstract: Lithiation-induced phase transitions of MXenes can be divided into three types, which are dependent on the sizes of M ions.

Cited by 3 publications

References 68 publications

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Two-dimensional Si₂C material exhibits efficient conductive properties and outstanding capacitance characteristics in Li/Na/K-ion batteries

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene

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A systematic computational investigation of lithiation-induced structural phase transitions of O-functionalized MXenes

Abstract: Lithiation-induced phase transitions of MXenes can be divided into three types, which are dependent on the sizes of M ions.

Cited by 3 publications

References 68 publications

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V3C2Cl2

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V3C2Cl2

Two-dimensional Si2C material exhibits efficient conductive properties and outstanding capacitance characteristics in Li/Na/K-ion batteries

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr2/3Sc1/3CO2 I‐Mxene

Contact Info

Product

Resources

About

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V₃C₂Cl₂

Two-dimensional Si₂C material exhibits efficient conductive properties and outstanding capacitance characteristics in Li/Na/K-ion batteries

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene