Predicting a new class of diamond-supported transition-metal single-atom catalysts for hydrogen evolution

Abstract

Carbon materials containing sp² C have been widely discussed as single-atom catalyst supports while diamond with pure sp³ C has not been studied as supports yet. Here we performed density functional theory (DFT) calculations to screen a group of diamond-supported transition-metal single-atom catalysts for the hydrogen evolution reaction (HER). We modelled metals supported on a pristine surface and in single-vacancy and double-vacancy forms of diamond (111) and discussed their stability. Cr and Co in the single-vacancy form, as well as Sc, Ti, Cr, Mn, Fe, and Co in the double-vacancy form were predicted to have relatively high HER activity levels.