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Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries

Salavati, Mohammad; Alajlan, Naif; Rabczuk, Timon

FG Werkstofftechnik

The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities and fast charging rates. The current study explores the performance of the novel phosphorated-triphenylene graphdiyne (P-TpG) monolayer as an anode material for Li-, Na-, K-, Mg-, and Ca-ions storage via extensive density functional theory (DFT) simulations. Our results reveal that the stable structure of P-TpG monolayers delivers ultra-high storage capacities of ~2148, ~1696, ~1017, and ~2035 mA·h·g−1 for Li-, Na-, K-, and Ca- ions, respectively. Notably, the metallic electronic behavior is illustrated by adsorbing metal-ions on the P-TpG nanosheets, suggesting a good electronic conductivity. The NEB results demonstrate that P-TpG can serve as an outstanding candidate for the optimal charging/discharging process. This theoretical study suggests P-TpG nanosheets as a highly promising candidate for the design of advanced metal-ion batteries with remarkable charge capacities and optimal charging/discharging rates.