SIMULATION OF ADSORPTION OF AQUEOUS SOLUTION OF METHYLENE BLUE ON A COMPOSITE OF PHTHALOCYANINE AND ZINC OXIDE

The aim of this work is to conduct a computer simulation of methylene blue adsorption from an aqueous solution onto a composite photocatalyst based on zinc oxide and zinc phthalocyanine. To understand the mechanisms of intermolecular interaction between the sorbates and the dominant crystal planes of the composite components, adsorption simulation was performed using the BIOVIA Adsorption Locator module. It is shown that the formation of the ZnO/ZnPc heterojunction promotes the synergistic stabilization of adsorbed molecules. The presence of the inorganic ZnO phase mitigates the electrostatic repulsion of chloride anions, ensuring the overall charge balance of the system, while the organic ZnPc phase selectively binds the dye cation.