Photocatalytic dye degradation of V2O5 Nanoparticles—An experimental and DFT analysis

V2O5 nanoparticles were synthesized by using a facile method towards its visible-light photocatalytic dye decomposition of two industrial standard dyes, methylene blue (MB) and methyl violet (MV). From the XRD data, the crystalline phase was identified as orthorhombic, and the particle size was estimated as 52 nm. FTIR and XPS studies were performed to confirm the presence of functional groups, ‘V’ and ‘O’ elements. The photocatalytic dye degradation efficiency of the prepared nanoparticles against MB and MV was found to be 92% and 85% , respectively. Photocurrent measurement confirms the charge carrier generation during exposure to visible light. A density functional theory (DFT) calculation was performed to uphold the experimental results and to understand the mechanism of photocatalytic degradation of the prepared V2O5 nanoparticles. The obtained results through DFT are compared with experimental results and are discussed.