Unveiling the influence of 3d transition metal (Sc–Zn) doping on quantum capacitance and surface charge storage in bare nano cages (Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 ) – a first principles simulation study

Key Points

• The aim is to understand how doping with 3D transition metals affects quantum capacitance and surface charge storage in various nanocages.
• Utilized density functional theory for simulations.
• Investigated bare and transition metal (Sc–Zn) doped nanocages.
• Analyzed quantum capacitance (C_Q) and surface charge storage (Q) properties.
• Doping significantly alters the quantum capacitance of the nanocages.
• Surface charge storage varies based on the type of doping.
• Certain dopants show enhanced electrochemical performance.