Adsorption studies of dye molecule on two-dimensional assembly of porphyrin using density functional theory

Abstract

Highly toxic dye molecules can be found in trace amounts in the treated effluent from several industrial wastes. A challenging research area of this decade is the dye treatment and adsorption from the effluents of these industries using low-cost alternative adsorbents. Recent studies have demonstrated the effectiveness of metal oxides and porous materials in the adsorption of dye, so we have taken into consideration an organic porous material made with metal free porphyrin. The adsorption of dye molecules on the surface of the porphyrin sheet is investigated. Porphyrin is an organic substance with several special properties. Density functional theory (DFT) is used to investigate the adsorption of charged and neutral dye, as well as complex heavy metal dye, on the surface of porphyrin sheets. Positive dye has a higher affinity for the adsorbent than negative dye, according to the data on adsorption; however, complex dye has a higher adsorption energy than the other dyes, which is consistent with the cohesive energy of the PS-dye complex. In the present work the adsorbing capacity of PS for different dye molecules is demonstrated by the topological analysis and DFT calculations on the electronic structure.