Jump to main content
Jump to site search

Issue 18, 2016
Previous Article Next Article

Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework

Author affiliations

Abstract

In this study the band gap modulation was studied in response to inorganic ion substitution within a thermally stable UiO-66 metal–organic framework (MOF). A combination of density functional theory prediction in conjunction with experimental predictions were used to map out the complete composition space for three inorganic ions (Zr, Ti, Hf) and three functional groups. The three functional groups include an amino group (NH2), a nitro group (NO2), and a hydrogenated case (H). The smallest band gap that experimentally determined was for a partially substituted UiO-66(Ti5Zr1)-NH2 resulting in 2.60 eV. Theoretical results indicated that Ti can be fully substituted within the lattice resulting in a predicted band gap as low as 1.62 eV. Modulation was a result of a mid-gap state introduced through the amino functionalization and HOMO shifting as a result of increased binding of the Ti–O–C bonds.

Graphical abstract: Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework

Back to tab navigation

Supplementary files

Publication details

The article was received on 31 Dec 2015, accepted on 06 Apr 2016 and first published on 11 Apr 2016


Article type: Paper
DOI: 10.1039/C5CP08070C
Phys. Chem. Chem. Phys., 2016,18, 12748-12754

  •   Request permissions

    Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework

    A. S. Yasin, J. Li, N. Wu and T. Musho, Phys. Chem. Chem. Phys., 2016, 18, 12748
    DOI: 10.1039/C5CP08070C

Search articles by author

Spotlight

Advertisements