Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO₂ nanoparticles with an experimental test

The effects of Ni-loading on TiO₂nanoparticles can pronouncedly reduce the barriers for dissociation of H₂from 48 kcal/mol on the pure TiO₂to as low as 1–3 kcal/mol on the loaded samples facilitating the hydrogenation of NPs. Preliminary data of our test indicate that the hydrogenation of Ni-loaded TiO₂ NPs results in a significant UV–visible absorption extending well beyond 750 nm with an increase in water splitting efficiency by as much as 67 times over those of pure and hydrogenated TiO₂ NPs without Ni-loading under our mild hydrogenation condition using 800 Torr of H₂at 300 °C for 3 h.