Various toxic heavy metals have become hazardous to human health as well as the environment. This research has been focused on a biosorption/bioremoval process of chromium (III), copper (II) and lead (II) ions from an aqueous solution by utilizing lignocellulosic biomass of Citrus limon peel (CLP) powder. CLP powder biomass was selected based on dietary fibre components having greater potential to remove target heavy metal ions in order to purify wastewater by following the eco-friendly biosorption method. At optimum conditions, the observed maximum removal efficiency of 97.47, 87.13 and 95.71% for Cr, Cu and Pb ions, respectively, was observed. An investigation has been made as a work of pH, CLP amount and temperature. The presented bio-removal processes by prepared CLP biosorbent manifested as a temperature-independent. Langmuir isotherm model was found an excellent fit of the isotherm data for tested systems with the calculated biosorption capacities of 111.11 (Cr), 76.92 (Cu) and 100 (Pb) mg/g. The positive ΔH values for selected target heavy metal ions, except lead ions, confirmed that the reaction was spontaneous and endothermic. A cooperative mechanism of second-order and intraparticle diffusion models during the adsorption processes of all three target ions was established with a higher coefficient of determination and more closely anticipated take-up (adsorption capacity). Furthermore, the interaction of -OH and -COOH functional groups of CLP that have a major role in the removal of Cr, Cu and Pb ions from single-ion aqueous solution and/or a surface biosorption was confirmed based on the results presented by SEM-EDS and FTIR analysis. Analysis from XRD revealed peak corresponding to amorphous cellulose type I as observed by FT-IR analysis.