A noticeable improvement of hydrogen production upon
photocatalytic
water splitting was found recently experimentally on the faceted nanoparticles
of strontium titanate (SrTiO3, STO). In this paper, we
study experimentally and theoretically the effects of the Al doping
on the electronic structure, optical properties, and hydrogen production
efficiency. It is demonstrated here that Al doping significantly increases
the photoactivity in water splitting. The preparation of Al-doped
STO photocatalysts in molten KCl with further optimization of the
synthesis procedure and co-catalyst deposition is a cheaper and lower-synthesis-temperature
alternative to SrCl2 molten salt system. In turn, the first-principles
calculations of the dopant in the bulk and at the surface show that
doping does not considerably affect the band gap (in full accordance
with our experimental data) but leads to photostimulated mobile hole
trapping at local energy levels close to the valence band top which
likely prevents the electron–hole recombination and thus stimulated
hydrogen reduction.