Abstract
Zirconium-based Metal-organic framework ((Zr6O4(OH)4(1,4-benzenedicarboxylate)6), UiO-66) is one of the most outstanding MOFs for heterogeneous catalysis owning to its high thermal and chemical stabilities. 1,4-benzenedicarboxylate, which is an organic linker of UiO-66, can be functionalized by a sulfonic acid group (UiO-66-SO3H) for several acid-catalyzed reactions. In this work, the structures and acidity of the synthesized UiO-66 and UiO-66-SO3H were characterized using X-ray diffraction, IR-spectroscopy and adsorption experiments. The adsorption of ammonia on UiO-66 type frameworks was studied on the C162H122O67SZr12 cluster model by different DFT functionals including B3LYP, CAM-B3LYP, M06-L, PBE, TPSS and ωB97X-D. The adsorption energies were calculated to be -16.4, -19.2, -18.0, -19.7, -17.4 and -19.3 kcal/mol, respectively, which agreed well with the value from MP2 calculation (-17.9 kcal/mol). This study provides a guideline on the suitable calculation models and yield more insights on the adsorption in acid-functionalized UiO-66 MOF framework.
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