The separation and recovery of the greenhouse gases CHF₃ and CHClF₂ from emissions is essential to avoid adverse environmental effects. Faujasite has shown its credibility in separation of hydrofluorocarbons during the synthesis of chlorofluorocarbons substitutes. Investigation of adsorption site and energy about CHClF₂ and CHF₃ on zeolite is essential to understand the process of adsorption separation of CHClF₂ and CHF₃ mixtures. However, the underlying adsorption mechanism of CHClF₂ and CHF₃ on zeolite is not yet understood at the molecular level. A new force field was developed for CHClF₂ and CHF₃ and applied to the adsorption of these species on NaX using Monte Carlo simulations. The preferred binding site on NaX involves CHClF₂ and CHF₃ anchored by both site II and site III’ (III) cations. Adsorption enthalpy predicted is highly correlated upon adsorption site and geometry structure of CHClF₂ and CHF₃ on NaX. The CHF₃ is preferentially adsorbed on NaX for CHClF₂ and CHF₃ adsorption, owing to short-range force of CHF₃ hydrogen center with the lattice oxygen of the supercage, which is confirmed by FT-IR results. This research helps elucidate a molecular mechanism for the adsorption of CHClF₂ and CHF₃ on NaX, which contributes to understanding adsorption separation processes for the of CHClF₂ and CHF₃ on zeolites.

从排放中分离和回收温室气体CHF ₃和CHClF ₂对于避免不利的环境影响至关重要。八面沸石在合成氯氟烃替代品的过程中显示出在氢氟烃分离中的信誉。研究CHClF ₂和CHF ₃在沸石上的吸附位点和能量对于理解CHClF ₂和CHF ₃混合物的吸附分离过程至关重要。然而，在分子水平上尚不了解CHClF ₂和CHF ₃在沸石上的潜在吸附机理。为CHClF ₂和CHF开发了新的力场₃并应用蒙特卡洛模拟法将这些物质吸附在NaX上。NaX上的首选结合位点包括被位点II和位点III'（III）阳离子锚定的CHClF ₂和CHF ₃。预测的吸附焓与CHClF ₂和CHF ₃在NaX上的吸附位置和几何结构高度相关。在CHF ₃被优先吸附在NaX的用于CHClF ₂和CHF ₃吸附，由于CHF的短程力₃与超笼，它是通过FT-IR结果可以确认的晶格氧氢中心。这项研究有助于阐明CHClF ₂吸附的分子机制。NaX上的CHF ₃和CHF ₃有助于理解CHClF ₂和CHF ₃在沸石上的吸附分离过程。