Atomically dispersed low-cost transition metals catalyze efficient hydrogen evolution on two-dimensional SnO nanosheets

Abstract

Two-dimensional (2D) electrocatalyst plays an important role in hydrogen production via water splitting. In this work, the first-principles calculation was used to investigate the hydrogen evolution reaction (HER) performance of transition metal (TM) single atom catalysts (SACs) on 2D SnO nanosheets. Among the TM considered (TM = V, Cr, Mn, Fe, Co, Ni, Cu and Pt), V, Fe, Co, Ni, Cu and Pt can effectively improve the catalytic activity of SnO. More importantly, the low-cost Co can exhibit promising HER performance with the Gibbs free energy as low as ~0.015 eV, which is competitive with the precious catalyst Pt. The theoretical exchange current densities of Co SACs can reach ~10−16 A/site. The exciting HER activity is mainly facilitated through the d-d hybridization between the TM and Sn atoms on the SnO surface, which introduces new electron states near the Fermi level. Our work highlights the complexity and diversity of the effect of TM SACs on SnO nanosheets and implies their potential applications as efficient HER electrocatalysts.