Cellulose, clay and sodium alginate composites for the removal of methylene blue dye: Experimental and DFT studies.

Cellulose/clay/sodium alginate composites were prepared and employed for the removal of methylene blue (MB) dye. Cellulose was extracted from a paper mill waste and used for composite preparation with sodium alginate (Na-Alg) and clay. MB dye removal was analyzed at different operating conditions (pH, initial concentration, temperature, composite dose). The dye was adsorbed up to 90% for an equilibrium time of 60 min at optimum level of adsorbent dose (0.05 g), temperature (30 °C) and pH (i.e., 7 and 11 for cellulose-Na-Alg and cellulose-Na-Alg-clay, respectively). Kinetics and isotherms of MB adsorption were quantified and modeled. Results showed that MB dye adsorption data followed the pseudo-first order kinetics and a statistical physics model was used to analyze the adsorption mechanism. Thermodynamic calculation revealed that the MB dye adsorption on these composites was an exothermic, spontaneous and feasible process. The composites were regenerated with HCl thus contributing to their reutilization in subsequent adsorption cycles. The DFT (density functional theory) calculations were executed to explain the interactions responsible for the adsorption of MB dye on the composites. Results revealed that the Na-Alg-cellulose composites were effective for the MB dye removal. Therefore, these composites can be considered as low-cost alternative adsorbents for the pollution remediation caused by dyes in industrial effluents.