Suitability of Transition Metal Decorated Graphene for Carcinogenic Water Pollutants Detection: Computational Insight

ABSTRACT Water pollution due to heavy metal contamination has been the most challenging area in recent years. The heavy metals introduced into the water through numerous anthropogenic activities such as industrial and agricultural waste, mining etc., accumulate and will lead to adverse health risks to human and aquatic life. Thus, early and efficient detection of these pollutants in water is a growing demand, for which chemiresistive sensors stand as a promising approach due to their simplicity, accuracy, high sensitivity, and real‐time detection capability. To meet the increasing demand, this work investigates the transition metal (TM = Cu, Ni, and Zn) functionalized graphene for their sensing potential toward the toxic heavy metals: Arsenic (As), Chromium (Cr), Mercury (Hg), and Lead (Pb). This work integrates density functional theory (DFT) with Non‐Equilibrium Green's Function (NEGF) to evaluate the adsorption energetics, electronic, and transport properties. The findings reveal that functionalization of graphene with TM improves the adsorption energetics of heavy metals with significant variations in electronic and transport properties. The computed sensor parameters demonstrate a high sensitivity, ranging from 80% to 254% toward the studied heavy metal, and fast recovery, particularly toward the heavy metal mercury. Thus, the observed findings confirm the suitability of TM functionalized graphene for detecting heavy metal contaminants in water, in a real‐time environment.