Density Functional Theory Studies of Catalytic Sites in Metal- Organic Frameworks

Theoretical methods have become indispensable tools in many fields of chemistry and materials research. Metal-organic frameworks (MOFs) are porous materials; they have been intensively developed due to their diverse properties suitable for a wide range of applications. Theoretical approaches have thus been frequently employed toward the design and characterization of MOFs. We focus here in particular on theoretical studies of single-site catalytic reactions that occur inside the cavities of MOFs. The density func tional method (DFT) has been the main approach used for such studies. We briefly review the uses of DFT to examine the catalytic reactions in MOFs. We note that DFT methods are versatile and can be made to work for different purposes such as, e.g., force-field development for molecular simulations. We shall, however, cover this field only very succinctly to put it into context with our main topic. functionalized groups on different linkers as using the anion. The concluded that the of the d-orbital was significantly by the The 3d orbital energy of Fe correlated with the electron-donating strength of the functional groups on the linkers. The results reveal that linkers with ▬ NH 2 groups reduce the enthalpic barrier for the most endothermic step in the oxidation pathway. This illustrates the use of to understand intensive The activ might by selecting which might useful for upgrading certain hydrocarbon