Stability of the AlF3 surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

Mukhopadhyay, Sanghamitra; Bailey, Christine L.; Wander, A.; Searle, B. G.; Muryn, C. A.; Schroeder, Sven L. M.; Lindsay, Robert; Weiher, Norbert; Harrison, N. M.

doi:10.1016/j.susc.2007.04.231

Cited by 28 publications

(33 citation statements)

References 23 publications

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“…(6) was obtained by fitting the data measured only in dry environment, however, in this work, the reaction condition was quite different. The presence of water and HF would activate the surface of AlF 3 [27,28], which may accelerate its sublimation.…”

Section: Resultsmentioning

confidence: 99%

Investigation on the influence factors for preparing mullite-whisker-structured porous ceramic

Zhu

et al. 2015

Journal of Alloys and Compounds

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Section: Resultsmentioning

confidence: 99%

Investigation on the influence factors for preparing mullite-whisker-structured porous ceramic

Zhu

et al. 2015

Journal of Alloys and Compounds

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“…The calculations were performed for a variety of low energy surface structures that were identified in previous studies. 8,9 The a-AlF 3 (01 12) (O2 Â O2) surface was considered as it has been shown to dominate on a-crystallites 9,38 and its Lewis acid sites are also very similar to those on the predicted dominant surface on b-AlF 3 crystallites. 9 This surface, shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation

Makarowicz

Bailey

Weiher

et al. 2009

Phys. Chem. Chem. Phys.

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High surface area (HS) A1F3 samples have been examined by X-ray photoelectron spectroscopy (XPS). The experimentally observed binding energy (BE) shifts were analysed by reference to core level BEs obtained from ab initio total energy calculations on a range of different, clean and hydroxylated alpha- and beta-A1F3 surfaces. Examination of the two components visible in the A1 2p emission indicates that surface A13+ sites can, depending on the local geometric structure, contribute to both a high BE peak at 77.0 eV and a low BE peak at 76.1 eV. Consequently, the areas under the peaks do not quantitatively correlate with surface area or Lewis acidity. However, a significant correlation between the number of surface A1 centres with dangling F or OH groups and the appearance of an A1 2p emission component at a BE lower than in the alpha-A1F3 bulk is predicted. The experimental F 1s emission data indicate that dangling F species are essentially absent. Examination of the O 1s emission suggests that HS A1F3 handled at room temperature under any practical laboratory conditions, including glovebox environments, probably contains intrinsically a significant amount of OH groups and adsorbed water, which results in the covering of A1F3 surfaces by dangling or bridging OH groups. These Bronsted acid species must be removed by treatment at higher temperature before HS A1F3 reagents can fully develop their Lewis acidity.

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“…7b), which also may further weaken the O-Hbond. The possibility of a "dangling" OH-group on a metal fluorine surface has already been shown based on DFT calculations [25].…”

Section: Hydroxylated Metal Fluoridesmentioning

confidence: 99%

Sol–gel prepared nanoscopic metal fluorides – a new class of tunable acid–base catalysts

et al. 2010

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In this article, the high potential of the fluorolytic sol-gel process to synthesise nanoscopic metal fluorides with different acid-base properties is shown. These nanoscopic materials exhibit high potential to be used as heterogeneous catalysts due to their high surface areas and their tunable surface properties. Thus, for each specific reaction the required surface properties of the catalysts can be "adjusted" to achieve a high yield and selectivity of the desired product. As a consequence, a greener method of chemical production can be accomplished. Moreover the cheap and easy synthesis of the catalysts using basic chemicals makes them not only interesting for fundamental research but provides an easy transformation to industrial applications.

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Stability of the AlF3 surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

Cited by 28 publications

References 23 publications

Investigation on the influence factors for preparing mullite-whisker-structured porous ceramic

Investigation on the influence factors for preparing mullite-whisker-structured porous ceramic

Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation

Sol–gel prepared nanoscopic metal fluorides – a new class of tunable acid–base catalysts

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