Different surfaces of copper with single-atom doping for hydrogen evolution reaction in alkaline conditions

The advantages of Cu-based materials make it a potential catalyst for alkaline hydrogen production reactions (HER), but the inertness of pure Cu restricts its application. Thus, it is very meaningful to seek strategies to improve the catalytic activity. In this work, we designed the 15 modified Cu surface models by integrating single atom doping with surface engineering to be used to explore the catalytic activity of Cu surfaces in alkaline HER and the mechanism of effective adsorption and dissociation of water. The results indicated that the combination of surface engineering with single-atom doping can greatly activate the electro-catalysis activity of copper surface. All these 15 catalysts can effectively achieve hydrogen evolution in alkaline conditions, among which the H₂O dissociation energy barriers of Cu(210)-Os and Cu(210)-Ru are just 0.47 eV and 0.60 eV, which are much lower than that of pure Pt(111). Thus, it is expected that Cu(210) doped with proper noble metal elements is an ultra-low-cost and ultra1-high-performance catalyst for alkaline HER. Meanwhile, Os and Ru-doped Cu(110) and Cu(211) surfaces also demonstrate remarkable alkaline HER activity compared with the metal catalysts that have been reported hitherto. These offer a novel concept and theoretical guidance to design cheaper and more efficient HER catalysts.