A general way to realize the bi-directional promotion effects on the photocatalytic removal of heavy metals and organic pollutants in real water by a novel S-scheme heterojunction: Experimental investigations, QSAR and DFT calculations.

Heavy metals (HMs) often coexist with organic pollutants (OPs) in real surface water. Is it possible to find a general way that the removal of one from these two pollutants will promote the elimination of another pollutant? Herein, the bi-directional promotion effects (BPEs) on synchronous removal of Cr(VI) (i.e., hexavalent chromium) and OPs were achieved by a SnNb2O6/CuInS2 S-scheme heterojunction. Specifically, the apparent rate constants are 0.161 min-1 [(Cr(VI)] and 0.019 min-1 [Tetracycline hydrochloride (TCH)] in coexisting Cr(VI)/TCH system (which are 3.74 and 1.58 times, respectively, compared to the mono-pollutant system), indicating OPs indeed can act as hole scavengers (electron donors) to consume plenty of photoinduced holes and enable more photoexcited electrons to attend to Cr(VI) photoreduction. More significantly, OPs (i.e., TCH, atrazine and 4-chlorophenol) with different molecular structures possess different adiabatic ionization potentials (AIPs), in an inversely linear relationship with BPEs, i.e., the lower AIP value is, the higher electron-donating ability is, the better BPEs present. Finally, TCH and its degradation intermediates toxicity was forecasted via quantitative structure-activity relationship, demonstrating the toxicity decrease of TCH during the photocatalytic process. This work provides a general strategy for simultaneous removal of contaminants, contributing to wastewater purification.