Abstract
The novel perovskite-type photocatalyst Y2Ba4O7 (YBaO) was designed based on the high temperature superconductor YBCO, utilizing first-principles calculations. The catalytic degradation and mineralization ability of YBaO material towards ciprofloxacin (CIP) were analyzed under visible light for the first time. The successfully prepared YBaO consists of Y2O3: BaO = 32.519: 59.901% by performing EDS and XRF analysis. The band gap of YBaO is estimated to be 2.47 eV by UV–vis, indicating the visible-light absorption ability. Based on DFT calculations, the formation energy of YBaO is −3.3 eV, indicating this crystal structure is relatively stable. Ba and Y act as electron donors at the same time, while O acts as electron acceptor, which means the dual electron donor sites exist. In addition, calculated by state density, the valence band maximum (VBM) is mostly attributed to the O-p orbital. For conductive band minimum (CBM) on spin-up part, the total DOS is the attribution of Ba, Y and O, as well as the contribution degree is Ba > Y > O in turn. Fukui index indicates the N34 and N37 (f0 = 0.0347 and 0.0494) on the piperazine ring, F atoms on benzene ring (f0 = 0.0431), C1 (f0 = 0.0345) and C2 (f0 = 0.0388) in quinolone structures are the active sites attacked by free superoxide radical due to saturated bonds and steric hindrance effects. In addition, a solar photocatalytic reaction device was developed, which effectively amplified the light flux by 80 times. The reaction rate constants under concentrated day conditions are 9.39 times and 18.86 times of those under unconcentrated day conditions, respectively, suggesting its potential to address a pressing environmental issue by offering a cost-effective, sustainable, and efficient solution for organic contaminants removal in water matrices.
Published Version
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