Ab initio prediction of borophene as an extraordinary anode material exhibiting ultrafast directional sodium diffusion for sodium-based batteries

Shi, Le; Zhao, Tianshou; Xu, Ao; Xu, Jianbo

doi:10.1007/s11434-016-1118-7

Cited by 126 publications

(68 citation statements)

References 40 publications

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“…Bader charge analysis It is worthy to mention that based on the recent DFT study 32 , the charge capacity of flat borophene films are predicted to be the same for Li and Na atoms. Their findings are in contradiction with our results for flat borophene films and also previous theoretical studies for buckled graphene 31,36,37 in which the capacity was found to be considerably higher for Li atoms storage as compared with Na atoms.…”

Section: Methodscontrasting

confidence: 99%

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Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Mortazavi¹,

Rahaman²,

Ahzi³

et al. 2017

Applied Materials Today

148

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Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting properties suitable for a wide variety of applications. In this investigation, we conducted extensive first-principles density functional theory simulations to explore the application of four different flat borophene films as anode materials for Al, Mg, Na or Li-ion batteries. In our modelling, first the strongest binding sites were predicted and next we gradually increased the adatoms coverage until the maximum capacity was reached. Bader charge analysis was employed to evaluate the charge transfer between the adatoms and the borophene films. Nudged elastic band method was also utilized to probe the ions diffusions. We calculated the average atom adsorption energies and open-circuit voltage profiles as a function of adatoms coverage. Our findings propose the flat borophene films as electrically conductive and thermally stable anode materials with ultra high capacities of 2480 mAh/g, 1640 mAh/g and 2040 mAh/g for Mg, Na or Li-ion batteries, respectively, which distinctly outperform not only the buckled borophene but also all other 2D materials. Our study may provide useful viewpoint with respect to the possible application of flat borophene films for the design of high capacity and light weight advanced rechargeable ion batteries.

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Section: Methodscontrasting

confidence: 99%

“…This conclusion was drawn due to the fact that flat borophene films can yield higher capacities in comparison with the theoretical estimations 31,34,36,37 for the buckled borophene. Moreover, we discuss that flat borophene structures react more stably upon the metal adatoms coverage in comparison with the buckled borophene.…”

mentioning

confidence: 78%

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Mortazavi¹,

Rahaman²,

Ahzi³

et al. 2017

Applied Materials Today

148

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“…The theoretical specific capacities are 1860, 1218 and 1960 mAh/g for lithium, sodium and magnesium ion battery, respectively. It is very interesting that the energy barriers of lithium, sodium and magnesium diffusion along the a-direction are only 2.6, 1.9 and 28 meV, indicating that lithium, sodium and magnesium can fast diffuse along the a-direction at room temperature [22][23][24] .…”

Section: Introductionmentioning

confidence: 99%

High anisotropy of fully hydrogenated borophene

Wang

Lü

Wang

et al. 2016

Phys. Chem. Chem. Phys.

113

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We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a-and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS 2 ), borophane presents the most remarkable anisotropy in inplane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a-and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

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“…For example, the application of borophene as high capacity electrodes or anode materials was examined by several recent works4041. First-principles calculations predicted possible superconductivity phenomenon in borophene due to the phonon-electron interaction424344, which can be further manipulated by strain and carrier-doping45.…”

mentioning

confidence: 99%

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

Zhou

Jiang

2017

Sci Rep

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While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene.

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Ab initio prediction of borophene as an extraordinary anode material exhibiting ultrafast directional sodium diffusion for sodium-based batteries

Cited by 126 publications

References 40 publications

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

High anisotropy of fully hydrogenated borophene

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

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