C3B monolayer as an anchoring material for lithium-sulfur batteries

Qie, Yu; Liu, Junyi; Wang, Shuo; Gong, Sheng

doi:10.1016/j.carbon.2017.11.068

Cited by 113 publications

(79 citation statements)

References 48 publications

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“…Interestingly, more than a decade before the synthesis of C 3 N nanomembranes [31], BC 3 layered sheets have been experimentally realized by Tanaka et al via epitaxial growth on NbB 2 surfaces [52]. Recently, graphene-like BC 3 nanosheets have been theoretically suggested as promising candidates for energy storage [53], nanoelectronics [54,55], magnetic devices [56], photocatalysts [57] and catalysis [58]. Nevertheless, in spite of the much earlier experimental realization of BC 3 sheets, the available information concerning their intrinsic physical properties and application prospects are still limited when compared with its C 3 N counterparts.…”

Section: Introductionmentioning

confidence: 99%

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Mortazavi

Shahrokhi

Raeisi

et al. 2019

Carbon

149

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Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N) and boron-carbide (BC 3 ) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles * Corresponding authors

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Section: Introductionmentioning

confidence: 99%

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Mortazavi

Shahrokhi

Raeisi

et al. 2019

Carbon

149

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“…[19][20][21][22][23] For example, the significant potential as polysulfidei mmobilizer in Li-S batteries has been confirmed for WS 2 and titaniumo xide nanosheets. [19][20][21][22][23] For example, the significant potential as polysulfidei mmobilizer in Li-S batteries has been confirmed for WS 2 and titaniumo xide nanosheets.…”

Section: Introductionmentioning

confidence: 94%

Group IV Monochalcogenides MX (M=Ge, Sn; X=S, Se) as Chemical Anchors of Polysulfides for Lithium–Sulfur Batteries

Wei

Yang

et al. 2018

Chemistry A European J

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Although rechargeable lithium-sulfur batteries are considered as advanced energy systems, their practical implementation is impeded by many factors, in particular the rapid capacity fade and low Coulomb efficiency caused by the shuttle effect. To overcome this problem for achieving longer cycle life and higher rate performance, anchoring materials for lithium polysulfides are highly desirable. In this work, for the first time, we report phosphorene-like MX (M=Ge, Sn; X=S, Se) monolayers as promising anchoring materials to restrain the lithium polysulfides shuttling. Our study provides fundamental selection criteria for the effective suppression of the polysulfides shuttling. Adsorption calculations reveal that polysulfide capture by the MX is through chemisorption with a suitable range of adsorption energies. Morever, we show that excellent surface diffusion of Li and polysulfides endow a fast charge/discharge rate for lithium-sulfur batteries. Graphene with desirable electronic properties is constructed to improve the electrical conductivity in the new graphene@MX heterostructures. Based on the strong anchoring ability, improved rate capability, and enhanced conductivity, MX-based composites hold great promise as an anchoring material for high-energy lithium-sulfur batteries.

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“…The adsorption configuration of S 8 , Li 2 S n (n = 8, 6, 4, 2, and 1) molecules on BGDY, TPGDY, NGDY-C 18 N 6 , and NGDY-C 36 N 6 monolayers follow the same trend as that on graphene. [18] On BGDY, the Li 2 S n (n = 6, 4, 2, and 1) molecules are on the angle-site of boron atom and butadiyne linkage, whereas Li 2 S 8 molecule is on the top of the boron atom. In the case of TPGDY, Li 2 S n species are in the hollow site of the triangular pore consisting of butadiyne chains.…”

Section: Anchoring Lipssmentioning

confidence: 99%

Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study

Muhammad

Younis

Xie

et al. 2020

Advcd Theory and Sims

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High energy density, low cost, and environmental friendliness are required for modern energy‐storage technologies. The anchoring performance of newly fabricated porous triphenylene–graphdiyne (TPGDY), boron–graphdiyne (BGDY), and nitrogen–graphdiyne (NDGY–C18N6, NGDY–C24N4, and NGDY–C36N6) monolayers are studied by employing density functional theory (DFT). It is found that the porous graphdiyne‐based materials offer more space to accommodate lithium polysulfides with moderate adsorption energies and the anchoring performance changes with substrate and the size of Li2Sn molecules: BGDY has a strong chemical interaction with lithium polysulfides due to the large charge transfer as compared to others. The chemical interaction dominates in anchoring species Li2Sn with small size (n = 1, 2), whereas vdW interaction dominates for S8 and larger size Li2Sn (n = 6, 8) species. Furthermore, anchoring lithium polysulfides reduces the band gaps of the graphdiyne‐based materials and enhances the electronic conductivity. These intriguing features suggest that graphdiyne‐based porous 2D structures are promising anchoring materials for lithium–sulfur batteries.

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C3B monolayer as an anchoring material for lithium-sulfur batteries

Cited by 113 publications

References 48 publications

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Group IV Monochalcogenides MX (M=Ge, Sn; X=S, Se) as Chemical Anchors of Polysulfides for Lithium–Sulfur Batteries

Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study

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