Abstract
The detection and removal of the environmentally harmful substance methyl mercury (MeHg) have become an increasingly important issue due to its devastating effects on human tissues and organs. Hybrid systems of 1-ethyl-3-methylimidazolium tetrafluoroborate (C2mim BF4) ionic liquid (IL) and (ZnO)n nanoclusters with n = 2–12 are potential candidates for adsorbing and sensing of MeHg. We are using density functional theory (DFT) calculations to better understand this functionality by calculating the bond orders, HOMO-LUMO energy gaps (Eg), and electronic projected densities of states (PDOS). With adsorption energy of −1.84 eV, IL/(ZnO)4 reveals the strongest interaction with MeHg among IL/(ZnO)n hybrid systems owing to Hg-O polarized covalent bonding. The spontaneity/feasibility of the adsorption process is validated by the negative values of ΔH and ΔG, which also suggest that the process is exothermic and energetically favorable. The adsorption of MeHg molecules causes alterations in Eg, and PDOS, demonstrating the sensing ability of the hybrid structures. Increasing the alkyl chain length results in maximum adsorption energy of MeHg over the C10mim BF4/(ZnO)4 (-1.98 eV). Our results point the way to the implementation of multi-functional IL/(ZnO)n hybrid systems for sensing and adsorbing hazardous MeHg in the environment based on low-cost, rapid, and sensitive sensors.
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