The solid solution Sr1-xBaxMoO3 (x=0.00, 0.025, 0.050, 0.075, 0.100 and 1.00) has been synthesised. Rietveld refinement of X-ray diffraction data shows that all materials crystallise with cubic (Pm-3m) symmetry and that a miscibility gap exists from x=0.1-1.0. The optical properties of the metallic perovskites Sr1-xBaxMoO3 have been investigated by a combination of UV-vis spectroscopy and density functional theory (DFT). Upon increasing x from 0 to 1 in Sr(1-)xBa(x)MoO(3) there is a reduction in the measured band gap from 2.20 eV to 2.07 eV. The measured band gap is attributed to the electronic transition from the Mo 4d t(2g) band to the e(g) band. The potential of SrMoO3 and BaMoO3 as water-splitting photocatalysts was explored but there was no evidence of hydrogen or oxygen evolution, even with the presence of a Pt co-catalyst. (C) 2015 Elsevier Inc. All rights reserved.
- optical properties
- space gaussian pseudopotentials
- photocatalytic performance
- TiO2 photocatalysis
- aqueous TIO2