Abstract
In this study, the biosorption mechanisms of methylene blue (MB) and Cr(iii) onto pomelo peel collected from our local fruits are investigated by combining experimental analysis with ab initio simulations. Factors that affect the adsorption such as pH, adsorption time, adsorbent dosage and initial adsorbate concentration, are fully considered. Five isotherm models-Langmuir, Freundlich, Sips, Temkin, and Dubinin-Radushkevich-are employed to estimate the capacity of pomelo peel adsorption, whereas four kinetic models-pseudo-first-order, pseudo-second-order, Elovich and intra-diffusion models-are also used to investigate the mechanisms of the uptake of MB and Cr(iii) onto the pomelo fruit peel. The maximum biosorption capacities calculated from the Langmuir models for MB and Cr(iii) at 303 K are, 218.5 mg g(-1) and 11.3 mg g(-1), respectively. In particular, by combining, for the first time, the experimental FT-IR spectra with those obtained from ab initio calculations, we are able to demonstrate that the primary adsorption mechanisms of the uptake of MB onto pomelo fruit peel are electrostatic attraction and hydrogen-bond formations, whereas the adsorption mechanisms for Cr(iii) are electrostatic attraction and n-d interactions.