DFT study of C2N-supported Ag3M (M = Cu, Pd, and Pt) clusters as potential oxygen reduction reaction catalysts

Abstract The performance of C2N-supported Ag3M clusters (Ag3M/C2N, M = Cu, Pd, and Pt) as oxygen reduction reaction (ORR) catalysts is investigated systematically by density functional theory methods. All the studied Ag3M can stably anchored on C2N based on the calculated binding energy. The investigated binding strength of the ORR species (*O, *OOH, and *OH) on Ag3M/C2N predicts that the ORR catalytic activity of some Ag3M/C2N (e.g. Ag3Cu-B/C2N) may similar or even better than that of Pt(1 1 1). Further analysis of calculated adsorption free energy (ΔG*species) demonstrates that the ΔG*OH exhibits good linear relationship with ΔG*OOH and ΔG*O. Based on the free energy diagrams, the ORR catalytic activity of Ag4 and Ag3M is significantly improved after they supported on C2N. The obtained results of ORR overpotential (ηORR) demonstrate that two catalysts possess higher ORR activity than Pt(1 1 1), namely Ag4/C2N and Ag3Cu-B/C2N, with the ηORR of 0.31 and 0.33 V, respectively. Meanwhile, the ηORR on Ag3Pt-B/C2N, Ag3Pd-T/C2N, and Ag3Pd-B/C2N is also comparable to Pt(1 1 1).