Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure

Abstract

The energetics and electronic structure of defects in the metal–organic framework UiO-66 is investigated using density functional theory.

Effect of modulator connectivity on promoting defectivity in titanium–organic frameworks

“…In this direction, we have preliminarily analysed the effect of the incorporation of benzo and iso to the framework on the electronic structure of the solid by using DFT with the HSE06 hybrid functional. 24,31,32 Our results suggest a detrimental effect over the potential photocatalytic activity of the material upon defect incorporation for an increase in the band gap near 0.4 eV (Section S10, Figure S46).…”

Switching on the Photocatalysis of Metal–Organic Frameworks by Engineering Structural Defects

“…Notably, the influence of structural defects on the stability of UiO‐66‐NH 2 has been demonstrated to be negligible (Figures S4–S6). Moreover, the type of structural defects in UiO‐66‐NH 2 ‐X is believed to be the missing linkers, according to our reaction conditions and previous reports …”

Modulator-free approach towards missing-cluster defect formation in Zr-based UiO-66

“…type and concentration) through steric repulsion and hydrogen bonding patterns. 28 So far, highly acidic modulators, particularly uorinated carboxylic acids, were found to promote the formation of missing-cluster defects at a relatively small addition. 21 However, the persistent aspect of uorinated organic molecules in the environment raises a challenge in practical applications.…”