Nature of Oxygen Adsorption on Defective Carbonaceous Materials

Plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with without Stone–Wales (SW) single-vacancy (SV) defects understand the role of carbonaceous material reactivity. Atomic leads formation an epoxide defect-free graphene graphite ether exterior wall SW-defected materials. O2 chemisorption is endothermic slightly exothermic nanotubes. energies are predicted be ?1.1 ?1.4 eV SW defect ?6.0 ?8.0 SV defect. An lowers energy barriers by 0.90 0.50 for nanotubes, respectively. The a C–O–O–C group important dissociation barrier less than 0.30 more reactive toward O mostly due strained defective atoms being able donate electrons form ether. larger 2s character in hybrid orbitals makes C–O bond stronger. Stronger binding SW-defective nanotube part flexibility release ring strain