Metallic VO<sub>2</sub> monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

Wang, Yusheng; Song, Ning; Song, Xiaoyan; Zhang, Tianjie; Zhang, Chenglong; Li, Meng

doi:10.1039/c8ra00861b

Cited by 56 publications

(27 citation statements)

References 62 publications

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“…The phononic thermal conductivity was also predicted using the classical non-equilibrium molecular dynamics simulations. It is worthy to note that 2D materials and heterostructures owing to their good stability, desirable adsorption energy, remarkable ionic conductivity and high storage capacity have recently attracted remarkable attention for the application as active materials in rechargeable metal ion batteries [37][38][39][40][41][42][43][44][45] . We therefore also employed the DFT calculations to investigate the possible application of B-graphdiyne as an anode material for Li, Na, Mg and Ca ions storage.…”

Section: Introductionmentioning

confidence: 99%

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

et al. 2018

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Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated by this exciting experimental advance, we conducted density functional theory (DFT) and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer Bgraphdiyne. We particularly analyzed the application of this novel 2D material as an anode for Li, Na, Mg and Ca ions storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to its porous structure and flexibility can yield superstretchability. The single-layer B-graphdiyne was found to exhibit semiconducting electronic character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It was confirmed that the mechanical straining can be employed to further tune the optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular dynamics results reveal that B-graphdiyne can withstand at high temperatures, like 2500 K. The thermal conductivity of suspended single-layer Bgraphdiyne was predicted to be very low, ~2.5 W/mK at the room temperature. Our first-principles results reveal the outstanding prospect of B-graphdiyne as an anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and 3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive insight provided by this investigation highlights the outstanding physics of B-graphdiyne

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Section: Introductionmentioning

confidence: 99%

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

et al. 2018

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“…Even so, the E a with ∼0.30 eV for Ca−2D Ta 2 CS 2 can be comparable with that of the reported electrode of VO 2 . 57 Besides, the higher convergence criteria in CI-NEB calculations are adopted to examine the diffusion energy curves of the Ta 2 CS 2 −Li/Na system. It is found that the diffusion energy values would not be influenced by the higher convergence criteria but the fine structure of the curves in Figure S1.…”

Section: Resultsmentioning

confidence: 99%

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

Xin

Yang

et al. 2020

ACS Appl. Energy Mater.

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Exploiting two-dimensional (2D) metallic electrodes with high energy density and fast rate performance is crucial in rechargeable ion batteries. Herein, the electronic properties of 2D monolayer Ta 2 CS 2 and its potential performance as 2D electrode candidate in Li + , Na + , K + , and Ca 2+ ion batteries have been examined by utilizing first-principles calculations. The exfoliation of metallic monolayer Ta 2 CS 2 is feasible owing to small cleavage energy of 0.64 J/m 2 and thermodynamical stability. The Ta 2 CS 2 −metal atom complexes are energetically favorable through examining adsorption energies. Furthermore, the low diffusion barriers of 0.21 eV for Li and 0.09 eV for Na and the high specific capacity of 367.23 mA h/g could be achieved. In particular, the low average opencircuit voltage of 0.45 V for Na implies 2D Ta 2 CS 2 to be a suitable anode candidate in Naion batteries. These results provide fundamental insights for 2D Ta 2 CS 2 in the field of energy conversion and storage. KEYWORDS: two-dimensional Ta 2 CS 2 , anode material, diffusion barrier, rechargeable ion batteries, first principles calculations

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“…Since the migration energy barrier is a key parameter that determines the charge and discharge rates of Mg-ion batteries [43,44] [45], borophene (0.97 eV) [46] and monolayer black phosphorus (0.09 eV). Although the value of 0.09 eV is already very small, it is still a bit larger than our minimum energy barrier value of 0.057 eV [47].…”

Section: Diffusion Energy Barriers Of Mg Atoms On Mo 2 Bmentioning

confidence: 99%

First-principles investigations to evaluate Mo₂B monolayers as promising two-dimensional anode materials for Mg-ion batteries

Mei

et al. 2022

J. Phys. Energy

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Mg-ion batteries have the potential to replace the currently commercial Li-ion batteries due to its eco-friendliness and cost effective. However, because of the strong polarization of Mg-ions, conventional electrode materials are difficult to capture Mg-ions. In order to find an excellent anode material for Mg-ion batteries, we used the density functional theory to evaluate the applicability of T-type Mo2B monolayer and H-type Mo2B monolayer as electrode materials for Mg-ion batteries. The simulation results show that the adsorption energies of T-type Mo2B monolayer and H-type Mo2B monolayer for Mg atom are -1.08 eV and -0.78 eV (-2.16 eV and -2.14 eV with solvent effect), respectively, which are sufficient to ensure the stability of the procession of the magnesization. In addition, the ultra-low diffusion barriers (0.057 eV/0.110 eV) of Mg atom on their surfaces show a good charge and discharge rate. The theoretical specific capacity (529 mA h g-1) and the theoretical voltages (0.65 V/0.40 V) indicate that T-type Mo2B monolayer and H-type Mo2B monolayer are promising anode materials for Mg-ion batteries.

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Metallic VO₂ monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

Cited by 56 publications

References 62 publications

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

First-principles investigations to evaluate Mo₂B monolayers as promising two-dimensional anode materials for Mg-ion batteries

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Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

Cited by 56 publications

References 62 publications

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Metallic Monolayer Ta2CS2: An Anode Candidate for Li+, Na+, K+, and Ca2+ Ion Batteries

First-principles investigations to evaluate Mo2B monolayers as promising two-dimensional anode materials for Mg-ion batteries

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Metallic VO₂ monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

First-principles investigations to evaluate Mo₂B monolayers as promising two-dimensional anode materials for Mg-ion batteries