Nitrogen-doping improves surface reactivity of carbon nanocone

• Surface reactivity descriptors are influenced by N-doping.
• The N-substitution tends to activate CNC toward electrophilic/radical attack.
• Correlation between the I¯S,min and the atomic hydrogen chemisorption energies.

A density functional theory study was carried out to predict the relative reactivities of different sites on the external surface of pristine and nitrogen-doped carbon nanocones (CNCs). The properties determined include the electrostatic potential VS(r  ) and average local ionization energy I¯S(r) on the surfaces of the investigated CNCs. Our results reveal that the surface potentials of the N-doped CNCs are considerably affected by the presence of the dopant atom. More especially, the carbon atoms located in the cone apex show different reactivity pattern than those at the edge regions of the CNC. There is an obvious increase in the magnitude of VS(r) minima (VS,min) for the all CNCs doped with N atom, compared to the pristine one. This significant increase in the value of VS,min parameter stands for the activation of CNC surface toward electrophilic attack. There is a good correlation between chemisorption energies and average local ionization energies, indicating that I¯S(r) provides an effective means for rapidly predicting the relative reactivities of finite-sized CNCs.