A recent computational study investigated the adsorption of 5-FU in protonic FAU-type zeolites by means of dispersion-corrected DFT calculations. In idealised models of protonic FAU, 5-FU was found to interact strongly with the framework protons, and simultaneous interaction with two framework protons resulted in a significant additional stabilisation of the adsorption complex compared to a system containing only a single proton per twelve-membered ring (12MR). In a water-free system, the hydrogen bonds between 5-FU oxygen atoms and framework protons remained stable in DFT-based AIMD simulations (T = 298 K). When adding water molecules, however, these bonds were broken within a few picoseconds, the adsorbed 5-FU molecule was displaced into the pore, and the framework was deprotonated by the cluster of water molecules. Based on that observation, it was concluded that the exposure to water could be a suitable pathway to trigger 5-FU release from protonic zeolites.