Quantum chemical study of the photocatalytic activity Fe3O4/SiO2-trimesic acid-melamine supramolecular system

Quantum chemical calculations were performed to study the structural and electronic properties of the Fe₃O₄/SiO₂-trimesic acid-melamine complex with photocatalytic activity. The surface characteristics of the complex were evaluated using the 3D Hirshfeld topographic map and the non-covalent interactions in it using the two-dimensional Hirschfeld fingerprint plot. According to it, it was calculated that the non-covalent interactions that increase the stability of the supramolecular system on the surface are H....O interactions, which account for 53,6%, and N....H interactions, which account for 39,3%. The energies of the HOMO and LUMO molecular orbitals of the Fe₃O₄/SiO₂-trimesic acid-melamine supramolecular system were calculated. According to the calculation results, it was found that the HUMO orbital energy of the complex is <i>E</i> = -5,86 eV, and the LUMO orbital energy is <i>E</i> = -3,13 eV. Also, according to the calculation results based on the B3LYP/DZVP2 hybrid basis set in the TD-DFT method, the band gap energy of the complex was found to be &Delta;<i>E</i> = 2,73 eV. This indicates that it exhibits effective photocatalytic activity in the visible light region.

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