Investigations on sensing capability of waste sugarcane bagasse for arsenic ions from aqueous medium

Abstract

Arsenic contamination of water bodies remains an unresolved problem and should be addressed. In this study, an investigation based on the first principle ab-initio calculations was used for the adsorption of As(III) and As(V) ions by sugar cane bagasse waste was. The study aims to investigate the potential of sugarcane bagasse waste for developing sustainable adsorbents for the water treatment of the water containing heavymetals. Cellulose, hemicellulose and lignin monomers were used for adsorption studies, accounting for 96 % of sugarcane bagasse. The changes in the electronic properties of the adsorbent monomers and the arsenic ions were examined by obtaining the electrostatic potential maps and the distributions of the HOMO and the LUMO of the monomers. The adsorption energies, based on which the thermodynamic viability of the interactions were validated, were computed using the relaxed structures as well. The time of recoverys were estimated for the As(III) and As(V) ions adsorption over the cellulose, hemicellulose and lignin monomers to investigate the recovery of the adsorbent monomers and the reversibility of the adsorption process. Lastly, the Koopmans theorem was used to estimate chemical hardness and chemical potential values. Quantum chemical analysis has demonstrated that sugar cane bagasse waste can potentially eliminate arsenic contamination in aqueous streams. In particular, the sugarcane bagasse showed better adsorption of As(V) ions over the As(III) ions.