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

Abstract

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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Sulfur‐Doped Phosphorene as a Promising Anode for Na and K‐Ion Batteries

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Three-dimensional graphene networks modified with acetylenic linkages for high-performance optoelectronics and Li-ion battery anode material

“…Otherwise, carbon materials have also been recognized as promising anode materials in LIBs because of their unique advantages, such as abundant in resources, nontoxicity and good Li intercalation and de-intercalation reversibility [28][29][30]. Recently, one type of 3D graphene networks with topological semimetal features have attracted a lot of attentions as anode materials in LIBs for their intrinsic high conductivity and well-organized ion transport channels [31][32][33][34][35][36]. For instance, the predicated topological nodal semimetal IGN is claimed as an anode material in LIBs with low diffusion barrier, small volumetric expansion and the theoretical specific capacity is the same as that of graphite anode (372 mA h/g) [33].…”