Theoretical screening of synergistic transition metal dual-atom catalysts for overall water splitting

Double-atom catalysts (DACs) with bimetallic active sites can produce a synergistic effect between the neighbouring metallic sites, which can further enhance the catalytic activity. In this work, DFT calculations are used to screen lots of DACs as effective bifunctional electrocatalysts for overall water splitting. Through the comparative study between the DACs and single-atom catalysts (SACs), we found that DACs show higher overall water splitting activity than corresponding SACs counterparts, attributing to the synergistic effect between the adjacent active sites which play a vital role in fine tuning the binding strength of the reaction in-termediates. The d-band center and charge transfer as descriptors are used to explain the activity origin of DACs. This work highlights that DACs with bimetallic active sites are promising for designing bifunctional catalysts for overall water splitting.