Design of single metal atoms supported on SbC monolayers as promising electrochemical hydrogen evolution catalysts

Developing hydrogen evolution reaction (HER) catalyst with high activity is essential for satisfying the future large-scale hydrogen energy requirements. Considering unique advantages of two-dimensional materials and atomic transition metals, in this study, using density functional theory calculation, the HER on 10 different single transition metals supported on antimony carbide monolayers (SbC) has been investigated. The results show that Ir-SbC with good thermal stability has the most optimal value (-0.016 eV). of Gibbs free adsorption energy for H atom, which is very close to 0. Moreover, the density of states and charge density difference analysis of H-Ir-SbC reveals that, Ir and H peaks overlap between the energy interval from -5 to 0 eV, indicating the existence of bonding interactions and charge transfer. The above findings suggest that Ir-SbC is a promising HER catalyst to replace precious metals such as Pt.