Theoretical investigation of the crystal structure of AlOF

Budau, Johannes Horst; Paulus, Beate; Steenbergen, Krista G.

doi:10.1016/j.chemphys.2017.05.004

Cited by 5 publications

(2 citation statements)

References 33 publications

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“…The plane waves cut-off criteria were set to 600 eV. In various ionic compounds, including various metal fluorides, PBE yields reasonable results [13,[32][33][34][35]. Dispersion corrections were included via the D3-method [36] including BJ damping [37].…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Study on the Lewis Acidity of the Pristine AlF3 and Cl-Doped α-AlF3 Surfaces

2021

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In the past two decades, metal fluorides have gained importance in the field of heterogenous catalysis of bond activation reaction, e.g., hydrofluorination. One of the most investigated metal fluorides is AlF3. Together with its chlorine-doped analogon aluminiumchlorofluoride (AlClxF3−x, x = 0.05–0.3; abbreviated ACF), it has attracted much attention due to its application in catalysis. Various surface models for α-AlF3 and their chlorinated analogues (as representatives of amorphous ACF) are investigated with respect to their Lewis acidity of the active centres. First-principle density functional theory (DFT) methods with dispersion correction are used to determine the adsorption structure and energy of the probe molecules CO and NH3. The corresponding vibrational frequency shift agrees well with the measured values. With this insight we predict the local structure of the active sites and can clarify the importance of secondary interactions to the local anionic surrounding of the catalytic site.

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Section: Computational Detailsmentioning

confidence: 99%

Theoretical Study on the Lewis Acidity of the Pristine AlF3 and Cl-Doped α-AlF3 Surfaces

2021

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“…Dispersion corrections were included via the D3-method [74] including BJ damping [75]. In various ionic compounds, PBE yields reasonable results [76][77][78][79]. The van der Waals radius for D3-BJ corrections in the calculations was assigned to be 20 Å.…”

Section: Computational Detailsmentioning

confidence: 99%

A Computational Study of AlF3 and ACF Surfaces

et al. 2018

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By applying first principles density functional theory (DFT) methods, different metal fluorides and their surfaces have been characterized. One of the most investigated metal fluorides is AlF3 in different polymorphs. Its chloride-doped analogon AlClxF3−x (ACF) has recently attracted much attention due to its application in catalysis. After presenting a summary of different first-principle studies on the bulk and surface properties of different main group fluorides, we will revisit the problem of the stability of different α -AlF3 surfaces and extend the investigation to chloride-doped counterparts to simulate the surface properties of amorphous ACF. For each material, we have considered ten different surface cuts with their respective terminations. We found that terminations of ( 01 1 ¯ 0 ) and ( 11 2 ¯ 0 ) yield the most stable surfaces for α -AlF3 and for the chlorine substituted surfaces. A potential equilibrium shape of the crystal for both α -AlF3 and ACF is visualized by a Wulff construction.

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