In Part of the Series Structure and Bonding, Vol. Qian, eds.: Metal–organic frameworks for photonics applications. Farrusseng, ed.: Metal–Organic Frameworks Applications from Catalysis to Gas Storage (Wiley-VCH, Weinheim, Germany, 2011) p. 293 (Springer, Berlin Heidelberg, Germany, 2010) p. In Part of the Topics in Current Chemistry Book Series, Vol. Schröder, ed.: Functional metal-organic frameworks: Gas storage, separation and catalysis. For the MOF-derived carbons, a lack of profound DFT investigations is currently observed, being mainly restricted to the electrocatalysis area (nitrogen reduction reaction, oxygen evolution reaction, and hydrogen evolution reaction), resulting applications in batteries and other storage devices, CO 2 sequestration, and absorbance of organic substances. The prediction of MOF analogs with open-metal sites, studies of chemical bonding and the prediction of energies by quantum mechanics allows reducing experimental efforts in the creation of MOF/polymer membranes, adsorbents for CO 2 uptake, separation of C 2H 2/CH 4, C 2H 2/CO 2, and inert gases, radionuclides sequestration, and water adsorption, as well as other promising advances. DFT calculations have been applied in the MOF area to study chemical stability mechanical, photophysical, optical, and magnetic properties photoluminescence porosity and semiconductor or metallic character. Herein, recent computational studies by density functional theory (DFT) applied for simulations of MOF structure and complex architecture determination, prediction of properties, and computational characterization, including large-scale screening and geometrical properties of hypothetical MOFs, diffusion and adsorption processes in MOFs, are reviewed. Metal–organic frameworks (MOFs) possess tuneable properties and a variety of important applications in the areas of catalysis, adsorption, gas storage, and separation, among others.
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