Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin; Bordiga, Silvia; Hellner Nilsen, Merete; Jakobsen, Søren; Petter Lillerud, Karl; Lamberti, Carlo

doi:10.1021/cm1022882

Public

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Published in Chemistry of Materials • Mar 4, 2011

Authors:

Loredana Valenzano

Bartolomeo Civalleri

Sachin Chavan

Abstract

Through a combined use of experimental and theoretical approaches such as XRPD, EXAFS, IR, and UV−vis spectroscopies and ab initio periodic DFT calculations, we report a detailed characterization of structural, vibrational, and electronic properties of UiO-66 (Zr-BDC MOF) in its hydroxylated and deh...

Subject

Ab initio

Extended X-ray absorption fine structure

Chemistry

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