Nonmetallic B synergistic Ni–Mo modified titanium dioxide nanotubes for enhanced photoelectrocatalytic hydrogen production: a combined experiments and theoretical calculations

Hydrogen production by photoelectrocatalytic (PEC) decomposition of water is a promising pathway for green hydrogen acquisition. The construction of highly efficient and low-cost HER catalyst is the key to the commercialization of hydrogen production. Ni–Mo–B/TNTs (titanium dioxide nanotubes) nanocatalysts were prepared by a one-step electrodeposition method. Due to the synergistic effect of the nonmetallic B and the transition metal Ni–Mo, the composite photoelectrode exhibited a low overpotential and high stability in an alkaline electrolyte. Density functional theory (DFT) calculations confirmed that the ternary catalyst Ni–Mo–B/TNTs significantly optimized the adsorbed hydrogen intermediates, lowered the free-energy barriers of hydrogen adsorption, and facilitated the desorption of H 2 , which resulted in an enhancement of HER activity.