Density functional theory (DFT) calculations were performed to examine exothermic surface chemistry between alumina and four fluorinated, fragmented molecules representing species from decomposing fluoropolymers: F−, HF, CH3F, and CF4.

Richa Padhye, Adelia J. A. Aquino, Daniel Tunega, and Michelle L. Pantoya, “Fluorination of an Alumina Surface: Modeling Aluminum−Fluorine Reaction Mechanisms”. ACS Appl. Mater. Interfaces 2017, 9, 24290−24297