Polyanionic identity of Ca2Zn2(V3O10)(VO4) photocatalyst manifested by X-ray powder diffraction and periodic boundary density functional theory calculations

Abstract

The structure of photocatalytic and photoluminescent binary vanadate of the general formula “CaZnV₂O₇” has been investigated using X-ray powder diffraction. The compound is built up of isolated [V₃O₁₀], and [VO₄] being this complex trivanadate–vanadate, in opposition to previous suggestions on isostructurality “CaMV₂O₇”, M – Mg or Co (Murashova et al., 1991, 36, 617–621). The present model has been confirmed by theoretical calculations. Thermal analysis and scanning electron microscopy have been performed, and the electronic structure analysis has been found to be in agreement with the experimental observations.