On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation.

Volatile organic compound (VOC) emissions can cause serious risk to human health and the environment. In this work, we used Monte Carlo simulations to assess the performance of industrially important zeolites for the adsorption-based removal of a number of common air pollutants, particularly small saturated and unsaturated hydrocarbons: propane, butane, propene, and 1-butene. We focused on the cage-like FAU and channel-like MFI zeolites. The adsorption isotherms of the multicomponent N2/O2/Ar/VOC mixtures at real concentrations and room temperature reveal a considerable influence of the host topology and pore dimensions. While the adsorption of the VOCs from the mixture in FAU is almost negligible, it is remarkable in MFI. The adsorption selectivity of each VOC over the air compounds exhibits a maximum at about 10(6)-10(7) Pa, and then decreases to virtually zero due to entropic effects. This behaviour for selectivity is maintained regardless of the chain length and the presence of double bonds in the VOC, but the values are indeed affected. Also, we examined the selectivity at 10(7) Pa for a number of other widely used zeolites, with pore features ensuring the diffusion of the adsorbates. Apart from MFI, we also found the channel-like MEL and MTW zeolite candidates for the targeted air decontamination.