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Metal Fluorides, Metal Chlorides and Halogenated Metal Oxides as Lewis Acidic Heterogeneous Catalysts. Providing Some Context for Nanostructured Metal Fluorides
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Molecules 2017, 22(4), 663;

On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF

Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489 Berlin, Germany
Author to whom correspondence should be addressed.
Academic Editor: Arnaud Gautier
Received: 2 February 2017 / Revised: 3 April 2017 / Accepted: 14 April 2017 / Published: 21 April 2017
(This article belongs to the Special Issue Nano-sized Metal Fluorides: Novel Approaches to Lewis Acid Catalysts)
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We have investigated the bulk and surface properties of the group II metal fluorides CaF 2 , SrF 2 and BaF 2 using periodic density functional theory (DFT) calculations and surface thermodynamics. Our bulk results show that the best agreement with experiment is achieved with the B3LYP and PBE functionals. We determined the relative importance of the low index surfaces in vacuum and found that an fluoride microcrystal exposes only the (111) surface in which the undercoordinated cations are sevenfold coordinated. With methods of ab initio surface thermodynamics, we analyzed the stability of different surfaces under hydrogen fluoride (HF) pressure and determined the presumable shape of the crystals with respect to different HF concentrations and temperatures. In the case of CaF 2 and SrF 2 , the calculated shapes of the crystals agree well with TEM images of fluorolytic sol-gel synthesized nanocrystals at room temperature and high HF concentration. View Full-Text
Keywords: nanocrystals; DFT calculations; surface thermodynamics; TEM measurements nanocrystals; DFT calculations; surface thermodynamics; TEM measurements

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Kaawar, Z.; Mahn, S.; Kemnitz, E.; Paulus, B. On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF. Molecules 2017, 22, 663.

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