Spin-differentiated orbital hybridization at bimetallene monolayers for oxygen evolution catalysis

Electrochemical water splitting holds a vital position in the development of advanced energy conversion systems, but which encounters a significant technological bottleneck from the sluggish kinetics of the oxygen evolution reaction (OER). Herein, we suggest a series of bimetallene monolayers to reconfigure their bonding interaction with the reactants using particular spin-differentiated orbital hybridizations, where the half-filling 3d orbitals at magnetic Pd site can easily deprive an additional valence electron from neighboring Ag site that facilitate an electronic donation to the rate-limiting intermediates. More interestingly, the number of the metal active sites at bimetallene surfaces can be effectively increased in comparison to the traditional bulk materials, and the carrier migration ability and catalytic activity are effectively optimized due to this spin-differentiated orbital hybridization. This work opens a new door to design metal-based catalysts for accelerating oxygen evolution reaction.