Adsorption of alizarin red s dye by carbon nanotubes : experimental and theoretical investigation

Abstract

This study evaluated the feasibility of removing Alizarin Red S dye (ARS) from aqueous solutions, using nanoadsorbents such as single and multiwalled carbon nanotubes (SWCNT and MWCNT, respectively). The effect of pH, shaking time, and temperature on adsorption was studied. The pH 2.0 was observed to show optimum removal for both of the carbon nanotubes. The equilibrium time (298−318 K) was fixed at 65 and 100 min for SWCNT and MWCNT, respectively. The kinetics of adsorption was calculated using pseudo-first-order, pseudo-second-order, and general-order equations. The calculations revealed that the general-order kinetic equation best-fit the adsorption data. The Liu isotherm model best fit the equilibrium data (298−318 K). The maximum sorption capacity at 318 K for ARS dye was 312.5 and 135.2 mg g−1 for SWCNT and MWCNT, respectively. Change in entropy (ΔS°), Gibb’s free energy change (ΔG°), and enthalpy (ΔH°) were calculated for the adsorption of ARS dye. The electrostatic interaction between nanoadsorbent−adsorbate was conveyed using the magnitude of change in enthalpy. Ab initio simulation was used to study the interaction of ARS with (5,5) and (8,0) SWCNTs, and (16,0) and (25,0) SWCNTs with and without vacancy. The theoretical calculations showed that the binding energies between ARS dye and SWCNTs are enhanced as the nanotube diameter gets bigger; however, the distance of binding remains unchanged. Therefore, the results from first principle calculations indicated that electrostatic interaction may be responsible for the adsorption of ARS dye onto SWCNT. The theoretical outcomes were found to be in coordination with the experimental estimates.