Facile engineering of mesoporous silica for the effective removal of anionic dyes from wastewater: Insights from DFT and experimental studies

The discharge of dye effluents from the textile industries has become a major environmental issue due to its potential to impart serious harm to human health and aquatic life. Mesoporous silica due to its high chemical stability, large surface area, tunable morphologies, large pore volume and pore size and cost-effectiveness is commonly used to remove such dyes before recycling of the wastewater for agricultural, domestic, and industrial applications. However, the low colloidal stability, the fast aggregation of the silica particles and the slow etching of the silica surface often results in the fast deactivation of the adsorbents and limits their long-term applications. In this study, we report the functionalization of mesoporous silica (SBA-15) with ZnO nanoparticles for the effective removal of anionic dyes. The Zn-silica exhibited highly positive surface with a dipole moment of 172 Debye and high charge transfer efficacy with an energy bandgap (ΔE) of 3.35 eV as revealed by quantum chemical DFT simulations. It achieved excellent removal of Alizarin red dye reaching a removal efficiency of 99.99 % and an adsorption capacity of 50 mg/g. In the presence of heavy metal ions commonly present in wastewater (Cd²⁺, Co²⁺, Zn²⁺, Ni²⁺, Cu²⁺ and Hg²⁺), the Zn-silica maintain excellent stability, high selectivity, and reusability within 5 cycles without a significant decline in efficiency. This study thus presents an effective way of wastewater purification on cost-effective adsorbents for meeting the water scarcity demands.