AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies

While the knowledge of the adsorption properties of components of a composite heterogeneous photocatalyst is critical to its applicability to a particular reaction, there has been little research in this direction. The present research is on the development of AgI/CuWO4 nanocomposites that photocatalytically degraded ciprofloxacin and rhodamine B in an aqueous medium under visible light irradiation. The nanocomposites were prepared by a step-wise precipitation protocol. XPS analysis and active species trapping experiments demonstrated that the photocatalysis proceeded by a Z-scheme mechanism. Large scale aqueous medium molecular dynamics simulations showed that oxygen and CIP adsorb on the AgI part, while water interacts intensely with the CuWO4 component. Information from experimental and molecular dynamics studies was combined to arrive at the photocatalysis mechanism. (C) 2021 Elsevier Inc. All rights reserved.YY