A DFT Study for Eliminating a Water Pollutant by Using an Adsorbent | Biomedgrid

A pollutant on the water is an azoic dye molecule (adsorbate) within its corresponding ˉO3S active site, and it can be relieved from water using chitosan copolymer molecule (adsorbent) within its active site, which is an ion NH+3 of ammonia from amino group protonated. After DFT geometry optimization, the reactivity between these two active sites in acidic aqueous solutions can become either neutral acid form or two products (sulfur dioxide SO2 and H2NOH). We infer the kind of adsorption established on the neutral acid form molecule.