Achieving high quantum capacitance graphdiyne through doping and adsorption

In recent years, a new two-dimensional carbon material, graphdiyne (GDY), has attracted extensive attention in the field of energy storage, due to its unique topological and electronic structures, high charge mobility, and excellent electron transport properties. However, the disappearance of the density of states near the Fermi level leads to a low quantum capacitance (C-Q) of pristine GDY, which limits its application in supercapacitors. Here, we propose doping and metal atom adsorption to be efficient ways to increase the C-Q of GDY. Based on first-principles density functional theory, the effects of doping B, N, P, and S atoms and adsorbing Au, Ag, Cu, Ti, and Al atoms on the C-Q of GDY are systematically investigated. The results show that the C-Q of GDY can be significantly improved by introducing doping/adsorption, which could be a potential cathode material and anode material for supercapacitors. Our work provides an effective way for GDY to be applied as an efficient electrode material for supercapacitors.

Automated summary

In recent years, the two-dimensional carbon material, graphdiyne (GDY), has gained significant attention in the energy storage field due to its unique properties. This study investigates the effects of doping and metal atom adsorption on the quantum capacitance (C-Q) of GDY using first-principles density functional theory. The results show that doping and adsorption significantly enhance the C-Q of GDY, making it a potential cathode and anode material for supercapacitors.