By considering the importance of water and its purity, herein, a powerful adsorbent has been developed for the adsorption of two toxic contaminants that commonly exist in water, viz., divalent mercury and hexavalent chromium. The efficient adsorbent, CNTs–PLA–Pd, was prepared by covalent grafting polylactic acid to carbon nanotubes and subsequent deposition of palladium nanoparticles. The CNTs–PLA–Pd could adsorb Hg(II), and Cr(VI) entirely exists in water. The adsorption rate for Hg(II) and Cr(VI) was rapid at initial stage, followed by gradual decrease, and attained the equilibrium. The Hg(II) and Cr(VI) adsorption was perceived within 50 min and 80 min, respectively with CNTs–PLA–Pd,. Further, experimental data for Hg(II) and Cr(VI) adsorption was analyzed, and kinetic parameters were estimated using pseudo–first and second–order models. The adsorption process of Hg(II) and Cr(VI) followed the pseudo–second–order kinetics, and the rate–limiting step in the adsorption was chemisorption. The Weber−Morris intraparticle pore diffusion model revealed that the Hg(II) and Cr(VI) adsorption over CNTs–PLA–Pd occurs through multiple phases. The experimental equilibrium parameters for the Hg(II) and Cr(VI) adsorption were estimated by Langmuir, Freundlich, and Temkin isotherms models. All three models were well suited and demonstrated that Hg(II) and Cr(VI) adsorption over CNTs–PLA–Pd transpires through monolayer molecular covering and chemisorption.