First-principles Investigation of Heavy Metal Adsorption on C-lignin

Abstract

We investigated the adsorption mechanisms including physical and chemical adsorption for heavy metals (Cd, Pb, Zn, Co, Cu) on C-lignin using density functional theory (DFT) simulations. Physical adsorption, involving metal atoms near carbon atoms, is found to be endothermic; meanwhile, chemical adsorption, where hydroxyl groups replace metal ions, is exothermic and spontaneous. Pb exhibits the highest physical adsorption potential, while Cu and Co demonstrate the strongest chemical adsorption due to their highly negative adsorption energies. These findings provide valuable insights into the design of eco-friendly nano lignocellulosic composite films for effective heavy metal removal from contaminated water sources.

Keywords

C-lignin / adsorption / heavy metal ions / first principles calculations

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