Abstract
HighlightsDensity 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.
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