Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms

摘要: 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, CF4. The analysis has strong implications for the reactivity of aluminum (Al) particles passivated by an shell. It was hypothesized that structure could be transformed due hydrogen bonding effects environment promote reactions with fluorinated species. In this study, analyzed using model clusters as isolated systems embedded in a polar (i.e., acetone). conductor-like screening (COSMO) used mimic environmental on surface. Four defect models specific active −OH sites investigated including two terminal hydroxyl groups bridge groups. Reactions involving bonds produce more energy than bonds. Also, r...