Structural dependence of the photocatalytic properties of double perovskite compounds A 2 InTaO 6 (A = Sr or Ba) doped with nickel

The crystal structure of photocatalysts generally plays a pivotal role in controlling their electronic structure as well as catalytic performance. In this work, a series of double perovskite compounds A 2 InTaO 6 (A = Sr or Ba) and their Ni doped counterparts were investigated with the aim of understanding how doping and structural modification will affect their photocatalytic activity. Our results show that Ni doping is effective in improving the optical absorption of these wide band gap semiconductors and accommodating the Sr cation in the A sites leads to severe structural distortion, i.e. the In(Ni)–O–Ta bond angle deviates largely from 180°. A better photocatalytic performance was observed for samples with Ni doping and Ba in the A sites. The best photocatalytic hydrogen production rate recorded was ∼293.6 μmol h −1 for Ba 2 In 0.9 Ni 0.1 TaO 6 under full range irradiation, corresponding to an apparent quantum efficiency of 2.75%. DFT calculations reveal the role of Ni doping by forming additional spin-polarized bands inside the intrinsic band gap of the native perovskite. The better photocatalytic activity of Ba 2 In 0.9 Ni 0.1 TaO 6 can then be understood as a result of a reduced band gap as well as a linear In(Ni)–O–Ta bond arrangement that is favorable for the strong metal–oxygen–metal interactions.