Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study

Abstract Subnanometer metal clusters play an increasingly important role in heterogeneous catalysis due to their high catalytic activity and selectivity. In this work, by means of the density functional theory (DFT) calculations, the catalytic activities of transition metal clusters with precise numbers of atoms supported on graphdiyne (TM 1‐4 @GDY, TM = V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt) were investigated for oxygen evolution reactions (OER), oxygen reduction reactions (ORR) and hydrogen evolution reactions (HER). The computed results reveal that the Pd 2 , Pd 4 and Pt 1 anchored graphdiyne can serve as trifunctional catalysts for OER/ORR/HER with the overpotentials of 0.49/0.37/0.06, 0.45/0.33/0.12 and 0.37/0.43/0.01 V, respectively, while Pd 1 and Pt 2 @graphdiyne can exhibit excellent catalytic performance for water splitting (OER/HER) with the overpotentials of 0.55/0.17 and 0.43/0.03 V. In addition, Ni 1 and Pd 3 anchored GDY can perform as bifunctional catalysts for metal–air cells (OER/ORR) and fuels cells (ORR/HER) with the overpotentials of 0.34/0.32 and 0.42/0.04 V, respectively. Thus, by precisely controlling the numbers of atoms in clusters, the TM 1‐4 anchored graphdiyne can serve as promising multifunctional electrocatalysts for OER/ORR/HER, which may provide an instructive strategy to design catalysts for the energy conversation and storage devices.