The adsorption energies and structures are listed in Table . The highest adsorption energy (Eads) is observed for 6-4 with Eads = -140 kJ mol -1 , followed by 8-4 (-118 kJ mol -1 ) and 6-8 (-65 kJ mol -1 ), respectively. The other investigated sites give positive adsorption energies indicating no driving force for adsorption. Consequently, a preference for adsorption at the 4-rings is observed, with 6-4 being the most stable structure. The adsorption of a second COC to the same 4-ring of 6-4 is also feasible (-15 kJ mol -1 ) shown as 6-4:6'. As a comparison, we computed COC on graphene (Figure ). Here, an adsorption energy of Eads = +57 kJ mol -1 and for Stone-Wales graphene Eads = -45 kJ mol -1 (Figure ) is observed. The adsorption energies on BPN are much higher, indicating the possibility of easier chemical functionalization.