Could one non-noble metal surface with non-noble substrate be a good hydrogen evolution catalyst: Performance of transition metal A monolayer on B substrate in theory frame.

Could materials only including non-noble metals be good HER catalysts? To deal with this puzzle, computational screening of 132 different non-noble transition metal A/B surfaces for HER (A monolayer on B), are carried out by first-principles calculations systematically. The formation energies and dissolution potentials are calculated to access stabilities of A/B in vacuum and in solution, respectively. The realistic catalytic surfaces with oxygen or hydroxyl (co)adsorption are confirmed by analyzing Surface Pourbaix diagrams. Finally, three A/B surfaces (Cu/Mo, Mo/W, and Ti/Nb) with high stabilities and high HER exchange current densities (8.51, 3.39, 2.83 mA/cm2) are screened out. Further electronic properties analysis reveals that the different interactions between H 1 s and d orbital, s orbital of A atoms will determine the feasible application of d and s band centers to uncover water effect and substrate effect on hydrogen adsorption ability, and tune the HER activity of A/B in the end. • Several non-noble transition metal A/B surfaces with high HER performance are screened out. • Surface Pourbaix diagram, thermodynamical stability and dissolution behaviors are explored. • d - (s -) band centers are applied to uncover water effect and substrate effect on Δ G H. [ABSTRACT FROM AUTHOR]