University of Minnesota
School of Physics & Astronomy
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Eric Ganz

Computational Exploration of Newly Synthesized Zirconium Metal-Organic Frameworks UiO-66, 67, 68 and Analogues
Li-Ming Yang, Eric D Ganz, Stian Svelle and Mats Tilset , J. Mater. Chem. C

Download from http://pubs.rsc.org/en/content/articlelanding/2014/tc/c4tc00902a#!divAbstract

Abstract

The newly synthesized Zr metal-organic frameworks (UiO-66, 67, 68) as well as analogues substituting Ti and Hf for Zr, are explored using density functional theory calculations. Crystal structure, phase stability, bulk modulus, electronic structure, formation enthalpies, powder X-ray diffraction, chemical bonding, and optical properties are studied. We find bulk moduli of 36.6, 22.1, 14.8 GPa for UiO-66, -67, and -68 respectively. As the linkers are extended, the bulk modulus drops. The band gaps range from 2.9 to 4.1 eV. The compounds have similar electronic structure properties. Experimental PXRD patterns compare well with simulation. The large formation enthalpies (-40 to -90 kJ/mol) for the series indicate high stability. This is consistent with the fact that these materials have very high decomposition temperatures. A detailed analysis of chemical bonding is carried out. Potential applications for these new materials include organic semiconducting devices such as field-effect transistors, solar cells, and organic light-emitting devices. We hope that the present study will stimulate research in UiO-based photocatalysis and will open new perspectives for the development of photocatalysts for water splitting and CO2 reduction. The large surface areas also make these materials good candidates for gas adsorption, storage, and separation.