Density functional theory methods for characterization of porous materials

This review presents the state-of-the-art of adsorption characterization of mesoporous and microporous materials by using the density functional theory (DFT) methods. The DFT methods have found numerous applications for calculating pore size distributions in traditional and newly discovered nanoporous solids. We discuss the foundations of the non-local (NLDFT) and quench solid (QSDFT) density functional theories applied for modeling adsorption and capillary condensation in pores of different geometry and surface chemistry. Special attention is paid to the limitations of the theoretical models and critical analysis of the obtained data. The methods are demonstrated on a wide variety of systems, including microporous and mesoporous carbons and silicas, zeolites, mesoporous crystals of MCM and SBA families, metal–organic frameworks, and other designer nanoporous materials. Illustrated with many typical examples and detailed discussions of the advantages and limitations of the NLDFT and QSDFT methods, this review provides guidance for the practitioners interested in getting a better understanding of the current capabilities and limitations of the adsorption methods for characterization of porous solids

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► The state-of-the-art DFT methods for adsorption characterization of micro- and mesoporous materials are presented.
► DFT allows for the customization to different adsorbates, materials and pore geometries.
► A rigorous theoretical background is provided for the development of NLDFT and QSDFT methods.
► A wealth of examples is displayed for practitioners as a guide for the kernel election.
► Hysteresis due to capillary condensation, cavitation and pore blocking and how to distinguish among them is discussed.