Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries

Xiang, Pan; Chen, Xianfei; Zhang, Wentao; Li, Junfeng; Xiao, Beibei; Li, Longshan; Deng, Kuisen

doi:10.1039/c7cp04989g

Cited by 83 publications

(69 citation statements)

References 71 publications

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“…Similarly, the lattice parameters of the borophene supercell reported by Xiang et al, 42 i.e., 2.85Å and 1.62Å, also match with our calculations. The pucker height of 0.8Å reported here is in excellent agreement with the results obtained by Mannix et al 7 Additionally, the PDOS shows that borophene is inherently metallic at the ground state due to the absence of a nite bandgap, which agrees well with that previously reported in ref.…”

Section: H 2 Adsorption Over Pristine Borophenesupporting

confidence: 80%

“…The stability of borophene decorated (by physisorption) with alkali metal atoms on both sides has been studied in a host of research articles. 5,[42][43][44][45] These studies have performed ground state DFT and nite temperature AIMD simulations and have reported these structures to be stable. Additionally, the gravimetric density of H 2 storage for various 2D materials (graphene and phosphorene) has been evaluated for double-sided metal decoration.…”

Section: H 2 Adsorption Over LI Na and Ca Decorated Borophenementioning

confidence: 99%

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Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

2018

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Recently synthesized two-dimensional (2D) borophene possesses unique structural, mechanical, electrical and optical properties. Herein, we present a comprehensive study of H 2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations. While the adsorption of H 2 over pristine borophene was found to be weak with a binding energy of À0.045 eV per H 2 , metal decoration and point defects enhanced the adsorption strength significantly. Interestingly, the magnitudes of binding energy for a single H 2 molecule over Li, Na and Ca decorated borophene were found to increase up to À0.36, À0.34, and À0.12 eV per H 2 , respectively. On the other hand, while the binding energy of one H 2 molecule over the borophene substrate containing a single vacancy (SV) was only À0.063 eV per H 2 , similar to that of phosphorene, the binding energy increased to an enormous À0.69 eV per H 2 over borophene containing a double vacancy (DV). To gain further insight into the H 2 adsorption process and identify sources of charge transfer, differential charge densities and projected density of states were calculated. Significant charge accumulation and depletion caused strong polarization of the H 2 molecules. Finally, Na, Li and Ca decorated borophene yielded the gravimetric densities 9.0%, 6.8%, and 7.6%, respectively. The gravimetric density of the borophene containing a DV was found to be the highest, a staggering 9.2%, owing to increased interactions between DV borophene and the H 2 molecules. These results suggest that borophene can be an effective substrate for H 2 storage by carefully engineering it with metal decoration and point defects.

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Section: H 2 Adsorption Over Pristine Borophenesupporting

confidence: 80%

Section: H 2 Adsorption Over LI Na and Ca Decorated Borophenementioning

confidence: 99%

Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

2018

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“…To sum up, theoretically, borophene has a high capacity, excellent conductivity, and efficient ion transport capacity, providing a broader prospect for the development of cathode materials for lithium, sodium, and magnesium ion batteries [94][95][96][97][98].…”

Section: Applicationsmentioning

confidence: 99%

Two-Dimensional Borophene: Properties, Fabrication, and Promising Applications

Xie¹,

Meng²,

et al. 2020

Research

123

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Monoelemental two-dimensional (2D) materials (Xenes) aroused a tremendous attention in 2D science owing to their unique properties and extensive applications. Borophene, one emerging and typical Xene, has been regarded as a promising agent for energy, sensor, and biomedical applications. However, the production of borophene is still a challenge because bulk boron has rather intricate spatial structures and multiple chemical properties. In this review, we describe its excellent properties including the optical, electronic, metallic, semiconducting, photoacoustic, and photothermal properties. The fabrication methods of borophene are also presented including the bottom-up fabrication and the top-down fabrication. In the end, the challenges of borophene in the latest applications are presented and perspectives are discussed.

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“…33,34 Following the realization of the buckled phase and the planar phase of borophene, extensive theoretical studies were conducted to explore the various applications of borophene such as hydrogen storage, rechargeable metal-ion batteries, superconductors, heat channel and mechanically robust components. [35][36][37][38][39][40][41][42][43][44][45][46][47] In particular, the strain effects on the electronic, optical, and transport properties of borophene are explored. 39,44,[48][49][50] The fascinating behaviors revealed here in 2D hydrogen boride sheet not only widen our knowledge in thermal transport in 2D materials, but also provide a new route to manipulate the thermal conductance since it is much easier for controlling electrons than controlling phonons.…”

Section: Introductionmentioning

confidence: 99%

Orbitally driven giant thermal conductance associated with abnormal strain dependence in hydrogenated graphene-like borophene

Yan

et al. 2019

npj Comput Mater

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Heat energy in solids is carried by phonons and electrons. However, in most two-dimensional (2D) materials, the contribution from electrons to total thermal conduction is much lower than that for phonons. In this work, through first-principles calculations combined with non-equilibrium Green's function theory, we studied electron and phonon thermal conductance in recently synthesized 2D hydrogen boride. The hexagonal boron network with bridging hydrogen atoms is suggested to exhibit comparable lattice thermal conductance (4.07 nWK −1 nm −2) as graphene (4.1 nWK −1 nm −2), and similar electron thermal conductance (3.6 nWK −1 nm −2), which is almost ten times that of graphene. As a result, total thermal conductance of 2D hydrogen boride is about twofold of graphene, being the highest value in all known 2D materials. Moreover, tensile strain along the armchair direction leads to an increase in carrier density, significantly increasing electron thermal conductance. The increase in electron thermal conductance offsets the reduction in phonon thermal conductance, contributing to an abnormal increase in thermal conductance. We demonstrate that the high electron density governs extraordinarily high thermal conductance in 2D hydrogen boride, distinctive among 2D materials.

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Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries

Cited by 83 publications

References 71 publications

Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

Two-Dimensional Borophene: Properties, Fabrication, and Promising Applications

Orbitally driven giant thermal conductance associated with abnormal strain dependence in hydrogenated graphene-like borophene

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