TY - JOUR
T1 - Density functional theory methods for characterization of porous materials
AU - Landers, John
AU - Gor, Gennady Yu
AU - Neimark, Alexander V.
N1 - Funding Information:
The authors are grateful to the Rutgers NSF ERC for Structural Organic Particulate Systems, Rutgers Catalyst Manufacturing Consortium, and Quantachrome Instruments for partial support of this work, and to Matthias Thommes and Richard Cimino for helpful discussions.
PY - 2013/11
Y1 - 2013/11
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Gas adsorption
KW - Hysteresis
KW - Mesoporous
KW - Microporous
KW - Pore Size characterization
KW - Porous materials
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U2 - 10.1016/j.colsurfa.2013.01.007
DO - 10.1016/j.colsurfa.2013.01.007
M3 - Article
AN - SCOPUS:84885841620
SN - 0927-7757
VL - 437
SP - 3
EP - 32
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
ER -