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

Journal of Materials Chemistry. A, Materials for Energy and Sustainability
Katrine L SvaneAron Walsh

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.

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Citations

Dec 4, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Sanggyu Chong, Jihan Kim
Oct 28, 2020·Chemistry : a European Journal·María Cabrero-AntoninoHermenegildo García
Jan 8, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Paulo G M MileoGuillaume Maurin
Apr 28, 2020·Journal of the American Chemical Society·Ashley M HastingsAmy E Hixon
Jun 23, 2021·ACS Applied Materials & Interfaces·Gerald E Decker, Eric D Bloch
Jun 25, 2021·Chemical Science·Isabel Abánades LázaroCarlos Martí-Gastaldo
Dec 17, 2019·ACS Applied Materials & Interfaces·Zheng WangRoland A Fischer
Jul 17, 2020·Chemical Reviews·Jenna L MancusoChristopher H Hendon
Sep 24, 2021·Environmental Science & Technology·Mohua LiChong-Chen Wang
Dec 8, 2021·ACS Applied Materials & Interfaces·Xiao FengPascal Van Der Voort

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Methods Mentioned

BETA
X-ray

Software Mentioned

PBEsol
Vienna Ab initio Simulation Package ( VASP )

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