Versatility of a 2D carbon allotrope with tetrarings in oxygen activation reactions

•The TM/C4 structures embedded in the T-graphene enhance the reactivity of the 2D layer.•The Mn/C4 structure embedded in the T-graphene can act as driving force for the O2 dissociation.•The energy barrier shows that the O2 dissociation on the Mn/C4/TG will be kinetically preferable. The activation and dissociation of oxygen are essential for facilitating the conversion of molecular oxygen into water during the oxygen reduction reaction. The reaction of dissociating strong oxygen bonds frequently involves a large activation barrier on the catalysts. In this study, the oxygen dissociation on the TM/C4 (TM=Sc, Ti, V, Cr, and Mn) structures embedded in two-dimensional T-graphene have been investigated using density functional theory (DFT) calculations. We found that the TM/C4 structures embedded in the T-graphene layer (TM/C4/TG) increase the reactivity of the considered layer toward O2. Besides, our results show that this effect is even more pronounced in the case of the Mn/C4/TG layer. Our DFT calculations also revealed that the Mn/C4/TG layer can be a promising catalyst for oxygen activation reactions. Furthermore, the dissociation energy barrier of oxygen indicates that this reaction on the Mn/C4/TG will be kinetically preferable.