Palm shell powder (PSP) has been modified with formaldehyde (MPSP) to protonate the surface functional groups and to induce polymerization of the color imparting functionalities. The potential of MPSP for the removal of Cd2+, Cu2+ and Hg2+ was studied. The process was investigated spectroscopically using FT-IR, XPS techniques and mechanistically using kinetic and sorption isotherm models to find out the mechanism involved in the sorption process. The maximum sorption capacity by MPSP was found to be 153.9, 45.3 and 60.2 mg/g for Cd2+, Cu2+ and Hg2+, respectively. EDTA was used for quantitative recovery of copper after sorption while HCl was used for Cd2+ and Hg2+. Multiple binding mechanisms involved in the sorption process, includes reduction, ion-exchange, complexation, coordination and micro-precipitation to different extents. However, spectroscopic studies revealed that ion exchange is the predominant mechanism during sorption of Cu2+ and Cd2+ while sorption of Hg2+ is accompanied by reduction mechanism.