ZIF-8 as a potential pheromone carrier: Adsorption behavior and DFT investigation

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Metal–organic frameworks (MOFs) have attracted considerable interest because of their tunable porosity and versatile adsorption properties. In this study, zeolitic imidazolate framework-8 (ZIF-8) was synthesized under mild conditions at various Hmim/Zn molar ratios and investigated as a carrier for termite pheromones. Structural characterization by X-ray diffraction, scanning electron microscopy, and dynamic light scattering confirmed the successful formation of nanoscale ZIF-8, with ZIF-8-8M exhibiting the average particle size (∼296.2 nm). Thermogravimetric analysis suggested that n-butyl-n-butyrate (PBB) could be incorporated into ZIF-8 with an estimated adsorption amount of ∼23%, whereas 2-methyl-1-butanol (PMB) showed negligible adsorption. Density functional theory calculations revealed that PBB interacts more strongly with ZIF-8 than with solvent molecules, providing a thermodynamic driving force for adsorption, whereas stronger PMB–solvent interactions hinder its incorporation into the framework. These findings demonstrate that competitive interactions among guest molecules, solvents, and MOF frameworks govern adsorption behavior and potential release characteristics. The present study provides mechanistic insights into pheromone–MOF interactions and highlights the potential of MOF-based carriers for environmental and cultural heritage applications.