Metallic P<sub>3</sub>C monolayer as anode for sodium-ion batteries

Zhao, Ziyuan; Tong, Ying; Zhang, Shoutao; Xu, Hongyan; Yang, Guochun; Liu, Yichun

doi:10.1039/c8ta09155b

Cited by 85 publications

(57 citation statements)

References 96 publications

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“…The calculated cohesive energy is 5.1 eV/atom which is greater than the well reported 2D synthesized materials such as phosphorene (3.48 eV/atom), 1T‐phase NiSe 2 (4.66 eV/atom), GeP 3 (3.34 eV/atom), and MoS 2 (4.98 eV) . This affirms that the experimental synthesis of 2D SnC is applicable.…”

Section: Resultssupporting

confidence: 66%

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

et al. 2020

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Pertinent electrochemical characteristics based on K-ion batteries (KIBs) represent a compelling class of electrode materials that may substitute lithium-ion batteries, owing to their low cost and common abundance. In this paper, the structural, electronic, and electrochemical features of two-dimensional (2D) material, the so-called SnC monolayer, is investigated for anode applications employing first-principle calculations. Pristine monolayer SnC is found to be an indirect band semiconductor with a band gap of 0.91 and 1.73 eV using PBE and HSE06 schemes, respectively. However, holding a small content of K on the T-site, this 2D material has a semi-metallic behavior (due to the defect state), while the conductivity is enhanced by undertaking the adsorption of K on the H-site. As an anode material, monolayer SnC illustrates a low average open-circuit voltage of 0.415 V for KIBs with a high K storage capacity of 410 mAhg À 1. The low diffusion barrier (0.17 eV) on the surface of SnC sheet conducts fast charge/discharge cycles. Our results indicate that the 2D SnC could be a promising anode material for K-ion batteries. According to these findings, we recommend that monolayer SnC can serve as expedient material with tunable capacity and high rate performance for next generation K-ion batteries.

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Section: Resultssupporting

confidence: 66%

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

et al. 2020

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“…The resultant low energy barrier (0.03 eV) and acceptable Na theoretical capacity (253.31 mA hr g −1 ) suggest that 2D SnP 3 is a potential anode for SIBs. Intriguingly, 2D P 3 C, shows a similar structure as InP 3 monolayer rather than SnP 3 . Compared with phosphorene, the introduction of C atoms brings a variety of hybridization modes (i.e., sp 3 hybridization of P and sp 2 hybridization of C), resulting in delocalized electrons, which enhances the electrical conductivity (Figure j).…”

Section: Research Progress Of 2d Anode Materialsmentioning

confidence: 97%

“…(k) ELF map of P 3 C with two‐layer Na atoms. (l) Migration paths of Na diffusion on the P 3 C monolayer and the corresponding diffusion energy barrier profiles (Adapted with permission from Reference . Copyright 2019 Royal Society of Chemistry)…”

Section: Research Progress Of 2d Anode Materialsmentioning

confidence: 99%

Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Lin

Tong

Han

et al. 2020

WIREs Comput Mol Sci

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The development of quantum‐mechanical approach and unbiased structure search technology plays an important role in accelerating the discovery of new materials. Lithium‐ion batteries (LIBs) are widely used in industrial and agricultural production and daily life. To improve the performance of LIBs and develop new types of batteries, it is necessary and urgent to design electrode materials with superior performance. With respect to bulk materials, two‐dimensional (2D) materials as anodes demonstrate unique advantages. Here, we survey recent progress of 2D anode materials identified or discovered by first‐principles calculations, placing emphasis on main group elements (e.g., carbon, boron, phosphorus), main group binary compounds, transition metal carbides, nitrides, and sulfides. The basic requirements and theoretical descriptors of high‐performance anode materials are outlined. On the other hand, the challenges and opportunities in this field are discussed, which might provide an outlook for the future development. This article is categorized under: Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures Electronic Structure Theory > Density Functional Theory

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“…Several AB 3 type atomic sheets have been experimentally synthesized, for example BC 3 nanosheets 18 . Recently, 2D AB 3 monolayers have also been theoretically reported [19][20][21][22] . The CP 3 monolayer can be used as anode for sodium-ion batteries 19 , and the massless Dirac-Fermions can be achieved in CAs 3 monolayer 20 .…”

Section: Introductionmentioning

confidence: 95%

Spin-valley-coupled quantum spin Hall insulator with topological Rashba-splitting edge states in Janus monolayer $\mathrm{CSb_{1.5}Bi_{1.5}}$

Guo

2021

Preprint

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Achieving combination of spin and valley polarized states with topological insulating phase is pregnant to promote the fantastic integration of topological physics, spintronics and valleytronics. In this work, a spin-valley-coupled quantum spin Hall insulator (svc-QSHI) is predicted in Janus monolayer CSb1.5Bi1.5 with dynamic, mechanical and thermal stabilities. The inequivalent valleys have opposite Berry curvature and spin moment, which can produce a spin-valley Hall effect. In the center of Brillouin zone, a Rashba-type spin splitting can be observed due to missing horizontal mirror symmetry. Moreover, monolayer CSb1.5Bi1.5 shows unique Rashba-splitting edge states. Both energy band gap and spin-splitting at the valley point are larger than the thermal energy of room temperature (25 meV) with generalized gradient approximation (GGA) level, which is very important at room temperature for device applications. It is proved that the spin-valley-coupling and nontrivial quantum spin Hall (QSH) state are robust again biaxial strain. Our work may provide a new platform to achieve integration of topological physics, spintronics and valleytronics.

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Metallic P₃C monolayer as anode for sodium-ion batteries

Abstract: Sodium-ion batteries (SIBs) have become one of the most promising energy storage devices due to the high abundance and safety of sodium.

Cited by 85 publications

References 96 publications

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Spin-valley-coupled quantum spin Hall insulator with topological Rashba-splitting edge states in Janus monolayer $\mathrm{CSb_{1.5}Bi_{1.5}}$

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Metallic P3C monolayer as anode for sodium-ion batteries

Abstract: Sodium-ion batteries (SIBs) have become one of the most promising energy storage devices due to the high abundance and safety of sodium.

Cited by 85 publications

References 96 publications

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Spin-valley-coupled quantum spin Hall insulator with topological Rashba-splitting edge states in Janus monolayer $\mathrm{CSb_{1.5}Bi_{1.5}}$

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Metallic P₃C monolayer as anode for sodium-ion batteries