Impact of Selected Adsorbent Functional Groups on Chromium Sorption Capacities In An Effluent Treatment: A DFT Study

Communities are often exposed to high health risks via the presence of most heavy metals in water bodies used by their residents. Chromium, an abundant heavy metal in industrial effluents, contaminates our environment and water sources, endangering human and animal consumption. Designing materials for Cr removal from potential effluent discharges is crucial. Bio-based sorbents have been explored, but the role of functional groups remains unclear. This research investigates the influence of functional groups in removing dissolved chromium heavy metals to enhance water quality. In this study, we look at how well functional groups like carboxylate, carbonyl, nitrile, aldehyde, alcohol, and carboxylic acid bind to Cr (III) metal. We look at stable Cr metal cluster configurations using Spartan software and density functional theory (DFT) for quantum chemical calculations. We measure energies and thermodynamic properties during interactions. Our findings demonstrate that sorbents with carbonyl and carboxylate groups exhibit high sensitivity to Cr, making them effective for removal. The relative adsorption energies align with experimental results. This study confirms the potential of computational methods to predict sorbents' selectivity in removing various heavy metals from water, offering a promising avenue for water treatment and environmental protection.