HER catalytic activity and regulation of a transition metal atom-anchored BC₃ monolayer: a first-principles study

An atomic-level understanding of the hydrogen evolution reaction (HER) on a transition metal (TM) atom-anchored 2D monolayer is vital to explore highly efficient catalysts for hydrogen production. Here, the catalytic activities and modulation of TM atom (Ti, Fe, Cu, Zn, Mo, Ag, Au)-doped BC3 monolayers are investigated by first-principles calculations. Au@BC3 and Fe@BC3 are proven to be potentially excellent HER catalysts. Partial oxidation engineering on Zn@BC3 could improve its performance. Au@BC3 and Ti, Cu and Mo-anchored BC3 with the support of a NbB2 (0001) surface are expected to replace Pt due to the Gibbs free energy changes extremely close to zero. It is revealed that the catalytic activity of the adsorption site is highly related to the degree of charge transfer between the adsorption site and substrate.