The surface chemistry of :CF₂ 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 :CF₂ and ⋮CF chemisorb on KF(111)-K_n surface is available and their CF bonds are activated by the fcc and hcp hollows. Under the CF activation, the two-step defluorination of :CF₂ 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 CF₂ obtains fluorine atom from the “fluorine pool” to form CF₃, via a fluorine abstraction and CF₃ desorption. This detailed study opens the door to a rational design of fluorocarbon catalysts as a strategy for future development of better catalysts.

：KF（111）表面上：CF ₂的表面化学性质基于实验结果和阐明的催化反应途径（作为“氟库”机制），使用周期性，自洽，密度泛函理论（DFT）进行了系统研究。与实验相一致，借助密度泛函理论（DFT）计算，我们发现：在KF（111）-K _n表面上可用：CF ₂和⋮CF化学吸附，并且它们的C F键被fcc和hcp激活空洞。在C F活化下，：CF ₂的两步脱氟反应容易产生氟和吸附在KF（111）-K _n上的碳原子，从而导致氟原子覆盖KF（111）-K_n表面（fcc或hcp空心）的程度不同。由此形成“氟池”。气相CF ₂通过提取氟和CF ₃解吸， 从“氟库”中获得氟原子以形成 CF ₃。这项详细的研究为合理设计碳氟化合物催化剂打开了一扇大门，以此作为未来开发更好催化剂的策略。