Separating
and recovering CHF3 and CHClF2 greenhouse gases
from exhausted gases is quite important for avoiding
adverse impacts to the environment. In synthesizing chlorofluorocarbons
substitutes, faujasite (FAU) is proved to be effective in separating
the hydrofluorocarbons. Grand canonical ensemble Monte Carlo simulations
were used without precedent in analyzing the competitive adsorption
mechanism of CHF3/CHClF2 in Na58Al58Si134O384 (58Al), Na88Al88Si104O384 (88Al), and Na96Al96Si96O384 (96Al) FAU zeolite
model from infinite dilution to saturation adsorption, so as to explore
the overall competitive relationship as the adsorption amount increases.
As a result, it has been found that the sodium migration degree is
affected by the guest–host effect in the 58A1 model. However,
the sodium migration is not discovered in 88Al and 96Al models with
diversified CHF3 or CHClF2 loadings. The preferred
binding site in all FAU zeolite models involves CHClF2 and
CHF3 anchored by cations in sites II and site III′.
Adsorption enthalpy predicted is highly correlated upon the adsorption
site and the geometry structure of CHClF2 and CHF3 in FAU zeolite. The CHF3 molecule is preferentially adsorbed
via the short-range force of its hydrogen center with the lattice
oxygens of the FAU supercage. In addition, the CHF3 selectivity
would be enhanced to a certain degree with ratios of Si/Al and adsorption
temperatures being lowered. Through this computational study, the
inherent competitive adsorption mechanism at the molecular level is
clearly illustrated, thus providing an effective strategy of designing
and screening adsorptive materials, so as to have a better separation
and recovery of CHF3–CHClF2.