▎ 摘　　要

Fluorinated graphite materials are of interest for anassortmentof applications and can be synthesized under a variety of syntheticconditions from many different types of carbon. Due to such variations,structural disorders in the form of defects and polymorphism are oftenpresent. Here, we investigate the impact of local structural variationson the C-F bond dissociation energies (BDEs) in carbon-basedfluoride materials using density functional theory (DFT) computationalmethods. Employing fluorographene (FG) cluster models, we determinethe impact of different C-F bonding configurations in the coreof each platelet on the equilibrium BDEs for each C-F bond.The introduction of structural disorder decreases the first C-FBDE by approximately 1 eV compared to the canonical arrangement ofaxial C-F bonds ordered as in a network of cyclohexane "chairs".Variability of calculated BDEs among the different polymorphs decreasesupon subsequent F removal. Common structural tendencies of the adiabaticdefluorination pathways for each polymorph are identified. Our analysissuggests that at F/C ratios near 1.0, disorder in the local structurecan play a significant role in the energetics of the initial carbonfluoride defluorination and that the influence of this configurationaldisorder diminishes with decreasing F/C ratios.