Tuning Active Metal Atomic Spacing by Filling of Light Atoms and Resulting Reversed Hydrogen Adsorption-Distance Relationship for Efficient Catalysis

Highlights Density functional theory calculations indicates that interstitial B atoms can tune the atomic spacing of host metal Os and achieve a reversal hydrogen adsorption-distance relationship. The structure–activity relationship between the spacing of active Os atoms and catalytic activity is established. Prepared OsB2 with increasing dOs-Os of 2.96 Å presents the optimal hydrogen evolution reaction activity (8 mV @ 10 mA cm−2) and robust stability in alkaline media.