(521bf) Efficient Hydrogen Production Via Surface Reconstruction on Nickel-Molybdenum Electrocatalyst: A DFT Study

Various non-noble metal electrocatalysts have been explored for hydrogen evolution reaction (HER) in alkaline solutions. However, non-noble metal electrocatalysts have poor hydrogen production activity due to the sluggish water dissociation step. Here, we report a Ni₃Mo electrocatalyst as a promising electrocatalyst candidate for HER. In anion exchange membrane water electrolysis, the superficial Mo on Ni₃Mo surface dissolves and redeposits in the form of Mo⁶⁺ on the catalyst surface. The surface reconstruction on Ni₃Mo electrocatalyst promotes the HER activity, resulting in rapid water activation and dissociation. We provide insight into the structural transformation mechanism and the origin the performance enhancement of cathodic materials under reaction conditions by Density functional theory (DFT) simulations.