Graphene-supported MB₃₆ clusters (M=Fe, Co, Ni) as a single-atom electrocatalyst for the oxygen reduction reaction: A DFT study

This study delves into the potential of MB₃₆ clusters (where M = Fe, Co, Ni) supported on graphene as effective single-atom catalysts (SACs). Our research is methodically segmented into several stages, each designed to validate the feasibility of the proposed material. We begin by investigating the potential energy surface of MB₃₆ clusters. Our findings reveal a preference for metallic atoms to position themselves above the central hexagonal vacancy of the B₃₆ cluster. This factor significantly contributes to the stabilization of the resultant MB₃₆ system. Subsequently, we employ ab-initio molecular dynamic simulations to affirm the stability of the graphene-supported MB₃₆ clusters. In the final stage, we evaluate the system's catalytic capability for the oxygen reduction reaction (ORR) by calculating the dissociation energy of O₂ and OOH post their adsorption on the M atom of the graphene-supported MB₃₆ cluster. These simulations suggest that FeB₃₆ could maintain stability at room temperature, exhibiting activation energies for O₂ and OOH dissociation lower than those previously reported on Fe/N/C-type SACs, approaching those found on the Pt(111) surface, the most efficient ORR electrocatalyst. This computational study suggests that graphene-supported FeB₃₆ clusters could emerge as a promising candidate for SACs.