Metallic VS<sub>2</sub> Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries

Jing, Yu; Zhou, Zhen; Cabrera, Carlos R.; Chen, Zhongfang

doi:10.1021/jp410969u

Cited by 631 publications

(467 citation statements)

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“…Next, we explore the fully Li-intercalated bco-C 16 which directly determines the maximum Li capacity. The binding energy E b is calculated as −0.23 eV with all H sites occupied by the Li ions; the absolute value is larger than that of graphite (LiC 6 : −0.11 eV) and close to that of VS 2 monolayer (Li 2 VS 2 : −0.26 eV) (37), suggesting that Li atom can be adsorbed stably in bco-C 16 and the phase separation problem can be safely avoided at such a high Li concentration. The theoretical specific capacity of bco-C 16 is 558 mAh/g, corresponding to the Li-C 4 , which is 1.5 times larger than that of graphite ).…”

Section: Resultsmentioning

confidence: 74%

All-carbon-based porous topological semimetal for Li-ion battery anode material

Liu

Wang

Sun

2017

Proc. Natl. Acad. Sci. U.S.A.

131

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Topological state of matter and lithium batteries are currently two hot topics in science and technology. Here we combine these two by exploring the possibility of using all-carbon-based porous topological semimetal for lithium battery anode material. Based on density-functional theory and the cluster-expansion method, we find that the recently identified topological semimetal bco-C 16 is a promising anode material with higher specific capacity (Li-C 4 ) than that of the commonly used graphite anode (Li-C 6 ), and Li ions in bco-C 16 exhibit a remarkable one-dimensional (1D) migration feature, and the ion diffusion channels are robust against the compressive and tensile strains during charging/discharging. Moreover, the energy barrier decreases with increasing Li insertion and can reach 0.019 eV at high Li ion concentration; the average voltage is as low as 0.23 V, and the volume change during the operation is comparable to that of graphite. These intriguing theoretical findings would stimulate experimental work on topological carbon materials.carbon materials | topological semimetal | Li-ion battery | anode W ith the growing demand for portable energy sources, it is more and more urgent to improve the present lithium-ion batteries (LIBs) (1, 2). Apart from the cathode and electrolyte, the anode as one of the most important parts in LIBs has been extensively explored for better performance (3, 4). Although the graphite anode has good stability and low cost, its theoretical maximum specific capacity is only 372 mAh/g, which cannot meet the higher requirements of current and future technologies such as advanced electrical vehicles (5). Therefore, efforts have been devoted to finding new candidates with larger specific capacity. Among them, Si-and P-based materials are considered as promising candidates because their specific capacities can reach as high as 4,200 and 2,596 mAh/g (6, 7), respectively, which are much higher than that of the graphite anode. However, they both suffer from the poor reversibility caused by huge volume expansion (Si > 300%; P > 300%) and slow rate capability caused by low electronic conductivity (8, 9). Although the electrochemical performances can be improved via the thin-film technique, porous structures, nanotube/nanowire arrays, carbon coating, etc. (10, 11), the complex synthetic procedures and high fabrication costs prevent their practical applications. Thus, it remains a great challenge to develop an anode material with high capacity, good stability, and fast kinetics as well as low cost.Considering the abundance in resources, flexibility in bonding, and variety in morphology (12, 13), carbon materials have some unique advantages in anode applications. In fact, graphene, carbon nanotubes (CNTs), carbon nanofibers (CNFs), carbon nanorings, and porous carbon (14-16) have been extensively explored for this purpose (17, 18). For instance, pristine graphene shows a weak adsorption of Li and has low capacity whereas defective graphene can bind Li stably and has a higher capacity than gra...

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Section: Resultsmentioning

confidence: 74%

All-carbon-based porous topological semimetal for Li-ion battery anode material

Liu

Wang

Sun

2017

Proc. Natl. Acad. Sci. U.S.A.

131

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“…Therefore, great effort is being expended on nding novel and efficient electrode materials for next generation of renewable energy technologies. So far, two-dimensional (2D) materials, such as graphene, 18 porous graphene, 19 silicene, 20 transition-metal dichalcogenides (TMDS), [21][22][23][24] MXenes, 25 black phosphorus, 26,27 and borophene, 6,[28][29][30] have been widely studied because of their particular structural, physical, and chemical properties, which may enable the high capacity and the fast metal ion diffusivity.…”

Section: Introductionmentioning

confidence: 99%

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

Wang

Song

et al. 2018

RSC Adv.

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Using density functional theory (DFT), we assess the suitability of monolayer VO 2 as promising electrode materials for Li, Na, K, Mg and Ca ion batteries. The metallic VO 2 monolayer can offer an intrinsic advantage for the transportation of electrons in materials. The results suggest that VO 2 can provide excellent mobility with lower diffusion barriers of 0.043 eV for K, 0.119 eV for Li, 0.098 eV for Na, 0.517 eV for Mg, and 0.306 eV for Ca. The specific capacities of Li, Na and Mg can reach up to 968, 613and 815 mA h g À1 respectively, which are significantly larger than the corresponding value of graphite.Herein, with high open-circuit voltage the VO 2 sheet could be a promising candidate for the anode material in battery applications.

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“…Only recently, a new group of compounds belonging to this category has come to the fore, namely, the vanadium sulfides. [11,[28][29][30][31][32] VS 2 belongs to this group and has shown promising energy-storage activities. [11,29] Another emerging compound is VS 4 , which contains two S 2 2-dimers and has an unusual linear-chain structure.…”

Section: Introductionmentioning

confidence: 99%

“…[11,[28][29][30][31][32] VS 2 belongs to this group and has shown promising energy-storage activities. [11,29] Another emerging compound is VS 4 , which contains two S 2 2-dimers and has an unusual linear-chain structure. [31,33] However, the oxidation state of V remains the same in VS 2 and VS 4 .…”

Section: Introductionmentioning

confidence: 99%