Issue 18, 2018

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

Abstract

Vacancy lattice sites in the metal–organic framework UiO-66 are known to have a profound effect on the material properties. Here we use density functional theory to compare the energies of defect arrangements containing missing linkers and missing metal clusters for different choices of charge compensation. Our results show that the preference for missing metal clusters or missing linker defects depends on the charge compensation as well as the overall concentration of defects in the crystal. Both regimes can be experimentally accessible depending on the synthesis conditions. We investigate the electronic structure of the different types of defects, showing that, despite some changes in the localisation of the frontier orbitals, the electronic energy levels are only weakly affected by the presence of point defects.

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

Supplementary files

Article information

Article type
Paper
Submitted
21 Dec 2017
Accepted
06 Mar 2018
First published
24 Apr 2018
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2018,6, 8507-8513

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

K. L. Svane, J. K. Bristow, J. D. Gale and A. Walsh, J. Mater. Chem. A, 2018, 6, 8507 DOI: 10.1039/C7TA11155J

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