Abstract
The alizarin (ALZ) dye pollutant adsorption by a customized zinc-atom decorated graphene (ZGR) adsorbent was assessed by density functional theory (DFT) computations. The interactions between ALZ and ZGR were explored to approach an adsorption process, in which different configurations of ALZ@ZGR complexes; A1, A2, and A3, were found. A dominant O…Zn interaction was found for all complexes in addition to the complementary C…C interaction between two substances. Accordingly, different strengths of adsorptions were determined to be meaningful for the removal purpose of ALZ by the ZGR adsorbent. The electronic molecular orbital features were also extracted to approach a sensing function of r ALZ@ZGR complexes formations, in which the variations of such features were mainly monitored by the changes of energy gap and work function. As a consequence, a platform for sensing and removal of the ALZ dye pollutant was proposed in the water and octanol solvents.
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