The objective of this work was to find through a density functional analysis a molecular reaction mechanism of the active terminal Al−OH sites in the fluorination process, which is represented by cluster models with a different coordination of the central Al atom (4, 5, or 6). The reaction species HF, CH3F, and CF4, represent typical pyrolytic fragments of fluorinated hydrocarbons that are frequently used in experiments.

Daniel Tunega, Michelle L. Pantoya, Reed Nieman, Hans Lischka, and Adelia J. A. Aquino, “Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion.” J. Chem. Phys. 154, 104308 (2021)