Adsorption of lead ions from aqueous solution using porous carbon derived from rubber tires: experimental and computational study.

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.