LAUSR

Abstract The surface chemistry of :CF 2 over the KF(111) surface is systematically investigated using periodic, self-consistent, density functional theory (DFT), based on experimental results and elucidated catalysis reaction pathways as a “fluorine pool” mechanism. In agreement with experiment, with the help of density functional theory (DFT) calculations, we find that :CF 2 and ⋮CF chemisorb on KF(111)-K n surface is available and their C F bonds are activated by the fcc and hcp hollows. Under the C F activation, the two-step defluorination of :CF 2 proceeds is easy to produce fluorine and carbon atoms adsorbed on KF(111)-K n which results in the fluorine atoms covering the KF(111)-K n surface (fcc or hcp hollow) in varying degrees. Thus the “fluorine pool” is formed. The gase-phase CF 2 obtains fluorine atom from the “fluorine pool” to form  CF 3 , via a fluorine abstraction and  CF 3 desorption. This detailed study opens the door to a rational design of fluorocarbon catalysts as a strategy for future development of better catalysts.