Interplay of Photoabsorption, Electronic Structure, and Recombination Rate of Charge Carriers on Visible Light Driven Photocatalytic Activity of Cu‐ and N‐Doped Ba3V2O8

Palmierite Ba3V2O8 and related Cu- and N-doped congeners were prepared by sol-gel, ion-exchange, and solid-state reactions, respectively, with the aim of tailoring their optical, electronic, and photocatalytic properties. The catalysts were characterized by XRD analyis, UV/Vis diffuse reflectance spectroscopy, SEM with energy-dispersive X-ray spectroscopy, photoluminence spectroscopy, BET measurements, thermogravimetric analysis, X-ray photoelectron spectroscopy, and TEM analysis. The electronic structures of Cu- and N-doped optimal compositions were calculated theoretically on the basis of density functional theory. A series of photocatalytic degradation experiments of methylene blue under visible light irradiation disclosed the optimal dopant concentrations of Cu and N into Ba3V2O8, and the photocatalytic ability of the optimal compositions was also tested by the degradation of aniline. The differences in the degradation performance of Cu- and N-doped samples are discussed on the basis of inextricably linked parameters such as photoabsorption, electronic structure, and mobility of the photoinduced charge carriers.