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

abstract
The effects of Ni-loading on TiO2 nanoparticles can pronouncedly reduce the barriers for dissociation of
H2 from 48 kcal/mol on the pure TiO2 to 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 with�out Ni-loading under our mild hydrogenation condition using 800 Torr of H2 at 300 �C for 3 h.