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Spin plays a key role in physical and chemical reactions, such as oxygenevolution and hydrogen evolution reactions (OER/HER); but the spin-activitycorrelation has remained unclear. Based on a transition metal (TM)-doped PtN2monolayer model with a well-defined spin center as adsorption site, we herereveal that only active spin state can enhance the strength of hydrogenadsorption, while inert spin state offers very little influence. Specifically,the unpaired electron along the out-of-plane direction such as in dZ2 orbital,acting as an active spin state, will strongly hybridize with hydrogen,resulting in enhanced hydrogen binding energy because dZ2 orbital is justenough to accommodate two electrons to form a bonding orbital. While thein-plane unpaired electron such as in dX2-Y2 orbital, plays a negligible rolein adsorbing hydrogen atom. This is verified by a series of single atomcatalysts comprising of PtN2 monolayer by replacing Pt atom with a TM (Fe, Co,Ni, Ru, Rh, Pd, Os, or Ir) atom, or subsequent adsorbing a Cl atom. One of themost promising materials is Pd@PtN2-Cl that offers superior HER activity, evenbetter than pure Pt. This work uncovers the nature of spin-activitycorrelation, thus paving the way for the design of high-performance catalyststhrough spin-engineering.

Correlation between spin state and activity for hydrogen evolution