The present study has two main goals: First, a DFT-based prediction of the CBZ adsorption energies for a total of eleven all-silica zeolites is used to identify frameworks exhibiting a high Given that several 10s of zeolite frameworks are available in all-silica or high-silica form, the selection of a suitable set of zeolite adsorbents is a key initial step. One main target in this regard was the inclusion of zeolites having different pore sizes, connectivities, and shapes. Moreover, it is clear that only frameworks whose pores are likely to be accessible for CBZ should be considered. In this regard, conflicting findings have been reported for MFI-type adsorbents, which have 10MR channels: Whereas one study reported no CBZ uptake whatsoever, another work found a modest adsorption capacity. In contrast, the possibility to enter pores outlined by 12MRs has been demonstrated convincingly in previous studies. Since pure geometric considerations render an adsorption of CBZ in 10MR channels unlikely, it was decided to focus on zeolites with larger rings, considering four frameworks having one-dimensional channels formed by 12MRs (AFI, ATS, IFR, MOR), three frameworks with 3D pore systems connected by 12MRs (BEA, FAU, ISV), and four frameworks with 14MRs (CFI, DON, SFH, SSF). Although it is clear that any real-world implementation would be subject to economic constraints, requiring an availability of the zeolites in highsilica/all-silica form at moderate cost, this aspect was not considered here due to the focus on fundamental insights into CBZ adsorption.