Graphene/antimonene/graphene heterostructure: A potential anode for sodium-ion batteries

Su, Jincang; Li, Wenkang; Duan, Tengfei; Xiao, Bin; Wang, Xianyou; Pei, Yong; Zeng, Xiao Cheng

doi:10.1016/j.carbon.2019.07.053

Cited by 49 publications

(18 citation statements)

References 53 publications

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“…The sites below the surfaces were also considered. The intercalation process has been previously explored for the search of the storage abilities based on 2D structures [1–6] and we adopted a known methodology [3, 24, 25].…”

Section: Resultsmentioning

confidence: 99%

“…Nevertheless, the trend is certainly reproduced and could be used as a tool to tailor carbon‐based materials for NIBs. Additionally, the obtained results exhibited larger specific capacities than those of other 2D anode materials (see Table 3), such as boron phosphide [28], G/Sb/G [4], MoS 2 [29], germanene [27] and silicene [27].…”

Section: Resultsmentioning

confidence: 99%

“…All properties allowed BP to be an excellent candidate for NIB and KIB batteries. The theoretical studies also include the design of heterostructures [4], such as the trilayer graphene/antimonene/graphene (G/Sb/G) system, whose disposition would compensate the volume expansion observed in pristine antimonene as an anode material for NIBs. DFT/PBE and ab initio molecular dynamics calculations revealed an enhanced stiffness, stability and good conductivity.…”

Section: Introductionmentioning

confidence: 99%

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Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Hachimi

Guillén‐López

Jaramillo-Quintero

et al. 2021

Int J of Quantum Chemistry

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The improvement of performance in sodium ion batteries is a subject of intense research. In this work, a first principle calculations study at the density functional level on the adsorption process of Na adatoms into Sb2S3/carbon (Sb2S3/CM) and Sb2S3/heteroatom doped‐carbon (Sb2S3/S‐CM, Sb2S3/Sb‐CM) is presented. The sulfur and antimony doped‐carbon substrates enhance the adsorption energies, charge transfer, specific capacities and the diffusion properties of Na adatoms into the Sb2S3/S‐CM and Sb2S3/Sb‐CM composite systems. The Na storage capacity trend and the open circuit voltage profile follows the trend observed in previous experimental results. This work explores perspectives through tailoring 2D carbon anodes with doping heteroatoms in the presence of adsorbed Sb2S3 for an outstanding storage capacity and cycling stability architecture.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Hachimi

Guillén‐López

Jaramillo-Quintero

et al. 2021

Int J of Quantum Chemistry

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“…In particular, many 2D materials have been proved to be the potential candidates as Li‐ and/or Na‐ion battery anodes. However, some issues hinder their practical applications: (i) the surfaces of 2D materials usually contain various functional groups and the surface charges, which will affect the stability of the adsorbed Li and/or Na ions, and thus reduce their storage capacities [14‐16]; (ii) 2D materials tend to reaggregate during material processing or device fabrication, resulting in the loss of active sites [17]; (iii) 2D materials containing metal elements exhibit low Li and/or Na ions storage capacity due to their relatively heavy weight [18,19]. Accordingly, even though many 2D electrodes have been theoretically proposed as the Li‐ and/or Na‐ion battery materials, their practical applications are limited.…”

Section: Introductionmentioning

confidence: 99%

“…of active sites [17]; (iii) 2D materials containing metal elements exhibit low Li and/or Na ions storage capacity due to their relatively heavy weight [18,19]. Accordingly, even though many 2D electrodes have been theoretically proposed as the Li-and/or Na-ion battery materials, their practical applications are limited.…”

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confidence: 99%

Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacity

Liu

Xiao

et al. 2021

Int J of Quantum Chemistry

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Bulk SiC phases with tetrahedral arrangements have been identified several decades ago, and have been widely studied due to their potential applications. Until recently, Yaghoubi et al.'s experiment (Chem. Mater. 2018, 30, 7234) observed the existence of graphitic SiC with few SiC layers stacking, which implies the possible synthesis of such material in the future. In this work, we explored the potential application of graphitic SiC as the Na-ion battery anode via the first-principle simulation. Our results reveal that the theoretical capacity of graphitic SiC reaches up to 1339.44 mAh/g, which is almost the highest among the already known Na-ion battery anodes. Together with the low diffusion barrier, moderate open circuit voltage and excellent electronic conductivity during the sodiation, we propose that the graphitic SiC is a potential material as Na-ion battery anode. More importantly, we find that the intercalation strength of Na ions into C-based multilayer materials (or the corresponding theoretical capacity, the operation voltage) could be enhanced by increasing the amount of covalent components in Na C bonds, which could be realized via doping by atom (such as Li, Be, B, Al, Si or P) with lower electronegativity than that of C atom.

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Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries

Khossossi

Shukla

Benhouria

et al. 2020

Advcd Theory and Sims

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Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li‐ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium‐ion intercalation and thus limits advancement in Na‐ion batteries. In this work, a β‐phase arsenic‐phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First‐principles calculations based on density functional theory are used to explore the role of β‐AsP monolayer as a negative electrode for Na‐ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na‐ion adsorption‐energies are found to be high (>−1.2 eV) on both sides (As‐ and P‐side). The ultra‐fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na‐ions on the surfaces of β‐AsP. During the evaluation of Na‐ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical‐specific capacity of 506.16 mAh g−1 and low average sodiation potential of 0.43 V versus Na/Na+.

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Graphene/antimonene/graphene heterostructure: A potential anode for sodium-ion batteries

Cited by 49 publications

References 53 publications

Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacity

Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries

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Graphene/antimonene/graphene heterostructure: A potential anode for sodium-ion batteries

Cited by 49 publications

References 53 publications

Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacity

Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries

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Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach