Adsorption and breaking of hazardous methyl mercury on hybrid structures of ionic liquids and ZnO nanoclusters

•Strong chemisorption of MeHg is identified for the IL/(ZnO)4 hybrid structure.•The robust change in the energy gap of IL/(ZnO)n hybrid systems upon adsorption of MeHg.•The maximum adsorption energy of −1.98 eV was obtained for the C10mim BF4/(ZnO)4 system.•Thermodynamic parameters (ΔH and ΔG) were calculated to validate the adsorption process' spontaneity/feasibility.•IL/(ZnO)n hybrid structures can be used for the realization of MeHg scraper and sensor.