DFT calculation screened CoCu and CoFe dual-atom catalysts with remarkable hydrogen evolution reaction activity

The high-performance electrocatalyst play an important role for hydrogen evolution reaction(HER) in water electrolysis. The tedious catalyst development experiment and precise design of catalytically active sites arouse researcher's great interest on the integrative research of theory and experiment. Herein, cobalt-based dual-atom catalysts were rationally screened according to density functional theory calculation firstly. Then, the potentially and highly active dual-atom catalysts Co-M DAC(M = Fe, Cu, Zn) were successfully prepared on carbon paper (CP). The prepared CoCu DAC@CP and CoFe DAC@CP exhibit excellent HER activity, markedly higher than the Co single atom catalyst under the respectively same experimental conditions. Further theoretical studies reveal that the superior activity can be attributed to neighbouring active site (Co, M and Co-M sites; M = Fe, Cu). The consistency between experiment and theoretical calculation demonstrates the orientation of future research prospective in DFT calculation assisted HER catalyst development.

Automated summary

High-performance electrocatalysts play a crucial role in the hydrogen evolution reaction (HER) in water electrolysis. In this study, cobalt-based dual-atom catalysts were rationally screened using density functional theory calculations and successfully prepared on carbon paper. The experiment and theoretical calculations consistently demonstrated the significant potential of DFT calculation-assisted catalyst development.