Expired energy drinks contain a certain amount of high-value chemicals, such as caffeine, that possess biological activity. The recovery and recycling of these valuable chemicals plays a crucial role in promoting the achievement of carbon emission reduction goals. In this work, 11 kinds of water-stable MOFs with different pore channel structure were synthesized and used for the first time to adsorb caffeine, nicotinic acid, or taurine from water. It has been found that the size effect of the topological structure of MOF adsorbents is the fundamental factor governing their adsorption performance. The optimized adsorbent UiO-67 exhibits excellent adsorption performance for caffeine and nicotinic acid, with respective adsorption capacities of 830 mg/g and 583 mg/g. The investigated MOF has a very low adsorption capacity for taurine (48 mg/g); therefore, selective separation of caffeine/taurine and nicotinic acid/taurine was achieved. The adsorption process can be accurately described by both the Langmuir model and pseudo-second-order model. Adsorption mechanism reveals that the main driving forces of the adsorption process are π-π interaction between UiO-67 and CN in caffeine, as well as hydrogen bonding interactions between the N atom of caffeine’s two CO groups and μ-OH of UiO-67.
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