The metallic C6S monolayer with high specific capacity for K-ion batteries

Tang, Meng; Schwingenschlögl, Udo; Yang, Guochun

doi:10.1016/j.mtchem.2022.100951

Cited by 3 publications

(3 citation statements)

References 59 publications

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“…From the diffusion energy barriers diagram in figure 9(b), it is evident that when K atoms diffuse along Path 1, they pass through two saddle points with similar barriers and there exists a local minimum between these two saddle points, which corresponds to the H site on the bismuthene surface. The obtained diffusion energy barrier for Path 1 is merely 0.02 eV, which is lower than the diffusion energy barriers of K on the surfaces of other two-dimensional materials such as C 3 NS (0.24 eV) [53], PC 5 (0.18 eV) [46], C 6 S (0.11 eV) [56], B 7 N 5 (0.10 eV) [47], C 6 BN (0.09 eV) [45], BeN 4 (0.062 eV) [21] and TNRs (0.029 eV) [57]. This suggests that K can rapidly diffuse on the bismuthene surface, making bismuthene an excellent anode material for KIBs with exceptional rate performance.…”

Section: Diffusion Properties Of K On Bismuthenementioning

confidence: 66%

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

Pan,

Ning,

Chen

et al. 2023

Phys. Scr.

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Potassium-ion batteries (KIBs), with their abundance of resources, lower cost, high ion conductivity, and comparable redox potential, hold potential as an alternative to lithium-ion batteries (LIBs) for large-scale energy storage. Nonetheless, the scarcity of high-performance electrode materials remains a major obstacle in the advancement of KIBs. Here, the viability of bismuthene as an anode material for KIBs was systematically investigated using first-principles calculations. We found that bismuthene exhibits a maximum adsorption capacity of two layers of K atoms, offering a moderate theoretical capacity of 256.5 mAh g−1. Additionally, the adsorption of K atoms on bismuthene leads to a notable enhancement in the electronic conductivity. Moreover, the ultralow average open circuit voltage (0.17 V) and diffusion barrier (0.02 eV) of K on bismuthene monolayer along the zigzag direction, suggesting a high energy density and outstanding rate performance of batteries. Hence, bismuthene demonstrates remarkable potential as a high-performance KIBs anode material, making it a hopeful contender in the field of energy storage.

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Section: Diffusion Properties Of K On Bismuthenementioning

confidence: 66%

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

Pan,

Ning,

Chen

et al. 2023

Phys. Scr.

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show abstract

“…[18] Also, some new structures have been studied recently. [19] It is commonly built van der Waals heterostructures or Janus structures to achieve charge interactions between layers. [20][21][22][23] Moreover, the low-dimensional metal-free catalysts, exceptionally the light p-block elements with natural abundance and low toxicity, are received wide attention.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN

Long

Cheng

Zhang

2023

Physica Rapid Research Ltrs

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Herein, the density functional theory is used to study the structural, mechanical, electrical, optical, and hydrogen evolution reaction (HER) properties of monolayer structures and . They are claimed to be stable monolayer structures by phonon dispersion and ab initio molecular dynamics (AIMD). Compared to graphene (≈340 N m−1), the shows a higher Young's modulus (≈429, 414 N m−1). Moreover, the piezoelectric stress coefficient of α‐ (=2.65 pm V−1) is comparable with bulk piezoelectric α‐quartz (=2.3 pm V−1). Exciton effect at M point causes redshift and enhancement of light absorption of α‐ and . The overpotential of is only –0.072 V. Besides, the gives a small effective electron mass of about 0.2(m0). It is worth mentioning that the monolayer structures show the semimetal phases. Due to the unique semimetal phase, the absorption of has an excellent performance in the near‐infrared (NIR) region. It can be enhanced at the NIR region and extended to the middle infrared region when applying tensile stress. These results provide more choices for 2D materials in electrocatalysis, piezoelectric sensors, visible light devices, and infrared photodetectors.

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Be2C5 Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries

Wang,

Xu,

Lin

et al. 2023

PRX Energy

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The metallic C6S monolayer with high specific capacity for K-ion batteries

Cited by 3 publications

References 59 publications

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN

Be2C5 Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries

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The metallic C6S monolayer with high specific capacity for K-ion batteries

Cited by 3 publications

References 59 publications

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

First-principles study of bismuthene as a high energy density and excellent rate performance anode material for potassium-ion batteries

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S2C2N2 and Janus (α,β)–SCN/CN

Be2C5 Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries

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Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN