Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801): A periodic density functional theory (DFT) study of fluorination and adsorption

Defect-engineered MOF-801 for cycloaddition of CO2 with epoxides

“…This approach can be justified based on the similarity between the oxidation states of zirconium and titanium atoms, and the assigned average charge of Zr was 2.32 from the MPNN, while the partial atomic charge predicted from DDEC was 2.34. 81…”

“…This approach can be justied based on the similarity between the oxidation states of zirconium and titanium atoms, and the assigned average charge of Zr was 2.32 from the MPNN, while the partial atomic charge predicted from DDEC was 2.34. 81 GCMC simulations were carried out to calculate the N 2 isotherms at 77 K and CO 2 adsorption at 298 K for pristine and defective structures. All the GCMC simulation pressure points were taken to the exact same points as in the experimental isotherm data.…”

Enhanced adsorption and synergistic photocatalytic degradation of tetracycline by MOF-801/GO composites via solvothermal synthesis

“…Among various MOFs, MOF-801(Zr) is often used in adsorption, hydrogen storage and sensing due to its excellent stability and small pore size. [26][27][28][29][30][31] In addition, MOF-801 itself has photocatalytic potential to some extent. However, compared with traditional photocatalysts such as semiconductors and noble metals, there are still some shortcomings.…”

Pristine Metal–Organic Frameworks and their Composites for Renewable Hydrogen Energy Applications

“…[123] Also, the functional groups can improve the interaction between framework and H 2 , resulting in higher storage capacity via enhanced adsorption heats of H 2 . [124][125][126] Moreover, organic linkers with functional groups in MOFs (e.g., -NH 2 ) can offer chelating sites for grafting active species to create MOFs com posites (vide infra). [127] In addition to this, the organic ligands like polyheterocyclic organic ligand, can also serve as a scaffold to anchor metal atom (i.e., by designing metallolinker, in which heteroatoms of the linker are coordinated by metal atoms), and the incorporation of metal atoms can serve as catalyti cally active sites to improve the activity of MOFs for H 2 energy applications.…”