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 chromium removal from potential effluent discharges is crucial. This research investigates the influence of functional groups in removing dissolved chromium heavy metals to enhance water quality. In this study, we examine how functional groups like carboxylate, carbonyl, nitrile, aldehyde, alcohol, and carboxylic acid bind to Cr (III) metal. Stable chromium metal cluster configurations were analyzed using Spartan software and density functional theory (DFT) for quantum chemical calculations. Energies and thermodynamic properties were measured during interactions. Findings demonstrate that sorbents with carbonyl and carboxylate groups exhibit high sensitivity to chromium, making them effective for removal. The relative adsorption energies align with experimental results, confirming 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.