Hydrogen evolution performance of single atom catalyst supported on holey graphdiyne

Abstract Electrocatalytic hydrogen production is an effective method to solve environmental issues and energy crisis. However, cheap and high performance electrocatalysts are still very scarce. In this work, the hydrogen evolution reaction performance of holey graphdiyne supported transition metals single-atom catalysts (TM-SAC-HGY) were investigated by first-principles study. It is found that TM atoms are stably anchored on monolayer HGY by forming TM-C bonds. Meanwhile, TM atoms transfer electrons to both HGY and H atom. More importantly, the H adsorption free energy (Δ G H ) of Cu-SAC-HGY is 0.028 eV, which is very close to 0 eV. Therefore, Cu-SAC-HGY has excellent HER activity. By analyzing the results of partial density of states, it can be concluded that the orbital hybridization strength of TM and H plays a decisive role in affecting HER activity. This work could contribute to the development of more efficient HER electrocatalysts.