Effective activated porous carbon (AC) was prepared by thermal treatment of waste rubber tires and was further activated using oxidizing agents like nitric acid and hydrogen peroxide. The tire-derived porous carbon was characterized by means of FTIR and X-ray diffraction. Careful analysis of the IR spectra of the synthesized AC reveals a number of bands centered at about 3400, 2350, 1710, 1650, and 1300-1000cm(-1), proving the existence of hydroxyl and carboxylic groups on the surface of AC in addition to CC double bonds. The developed AC was tested and evaluated as a potential adsorbent for the removal of lead (II) ions. Experimental parameters, such as contact time, initial concentration, adsorbent dosage, and pH were optimized. AC was effective in a pH range between 4 and 7 with a highest uptake of lead ions at pH 5 and 6. For further understanding of the chemistry behind the process, density functional theory (DFT) calculations were performed at the B3LYP/6-31G(d) level adopting a functionalized pyrene molecule as a model. The binding energy of Pb(II) ion toward carboxylic acid, carbonyl, and hydroxyl groups was calculated. A binding energy in the range of 310-340kcal/mol, which is considered to be high and to be indicative of a chemisorptions process, was predicted. The adsorption of the lead ion toward the CO groups in relatively all cases shows more stable binding compared to the sorption toward the alcohol groups.
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