Defective carbon nanocone as an anode material for lithium-ion batteries

Abstract

The performance of Li-ion batteries (LIBs) depends upon anode materials with high capacity. Motivated by the recent synthesis of a carbon nanocone (CNC), which includes a pentagon encircled by 30 hexagons using a palladium-catalyzed cross-coupling reaction, we investigate its potential for a LIB anode material. Density functional theory (DFT) calculations are performed to examine the potential application of the CNC layer with topological defects as an anode material in the LIBs. The Stone−Wales (SW)-defect-filled CNC (CNC-SW) layer exhibits a more negative Li binding energy than the pristine CNC (CNC-PR). We found that the Li atom exhibits fast diffusion on the surface of both the CNC-PR and CNC-SW layers with the low energy barriers of 0.38 and 0.32 eV, respectively. Also, both the CNC-PR and CNC-SW layers show high storage capacities of 843 and 893 mAh g−1, which are standing among the largest storage capacities of the carbon-based anodes for LIBs. Moreover, the Li atoms intercalated CNC-SW layer show a low open-circuit voltage (VOCV) of 0.59 V. Thus, our results reveal that the CNC is a promising material for application as an anode in the LIBs. As the existence of the CNC layer is experimentally confirmed, the results reported in this study can be helpful for further improving the performance of anode materials in the LIBs. © 2020 American Chemical Society