Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test
Ni-loading on TiO2 nanoparticles works effectively for water splitting after hydrogenation. The mechanism of H2 dissociation on Ni-loaded TiO2 anatase is explored by using DFT method. Hydrogenated Ni-loaded TiO2 has a strong UV-visible absorption extending beyond 750 nm. Hydrogenated 1 wt% Ni-loaded TiO2 NPs produce 67 times of H2 over those of pure or hydrogenated TiO2.