Composite materials based on titania nanoparticles (TiO₂ NPs) and three metal-organic frameworks (MOFs) called MIL-53 (Fe) ((Fe (III) (OH) (1,4-BDC)), MILs (Materials Institute Lavoisier)), MIL-100 (Fe) (Fe₃O(H₂O)₂OH(BTC)₂), and Fe-BTC (iron-benzenetricarboxylate) with different percentages of TiO₂ NPs (0.5, 1, and 2.5% wt.) were synthesized using the solvothermal method and used as photocatalytic materials in the degradation of two dyes (Orange II and Reactive Black 5 (RB5)). The pristine and composite materials were characterized with X-ray diffraction, Raman, UV–Vis and Fourier transform infrared spectroscopy and scanning electron microscopy techniques. The 2.5TiO₂/MIL-100 composite material showed the best results for the degradation of both dyes (Reactive Black 5 and Orange II dye, 99% and 99.5% degradation in 105 and 150 min, respectively). The incorporation of TiO₂ NPs into MOFs can decrease the recombination of the change carrier in the MOF, increasing the photocatalytic activity of a pristine MOF. Results therefore indicated that the synthesized MOF nanocomposites have good potential for wastewater treatment.

In order to obtain a hydrogen storage system that is cost-effective, safe and energy-viable, in this work we studied the adsorption process of different sites and configurations of the hydrogen molecule in both MOF HKUST-1 and FeBTC structure. For the computational study was used the Ab initio simulation package from Vienna (VASP) with the GGA PBE functional in an SBU of 672 atoms. The exposed metal sites were found to be the best interaction site for the hydrogen molecule. In this work showed adsorption energy of -0.114 eV and -0.93 eV for HKUST-1 and FeBTC, respectively. This work also evidences the modifications of the atomic positions when the hydrogen molecule interacts with the MOF and the network energy.