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Cited by 307

The DOI matches its Crossref record; 70 of the 70 references it cites were found in a registry or an index.

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Open access
Lee, Kyuho, Howe, Joshua D., Lin, Li-Chiang, Smit, Berend, Neaton, Jeffrey B.·2015·Chemistry of Materials
DOI 10.1021/cm502760q
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Abstract

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metal–organic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small molecules we consider include major flue-gas components, trace gases, and small hydrocarbons, i.e., H 2, CO, CO 2, H 2 O, H 2 S, N 2, NH 3, SO 2, CH 4, C 2 H 2, C 2 H 4, C 2 H 6, C 3 H 6, and C 3 H 8 . In total, the adsorption energetics of 140 unique systems are presented and discussed. Dispersion interactions are included by employing a nonlocal van der Waals density functional, vdW-DF2. Hubbard U corrections are applied to the localized d electrons of transition metal atoms, and the impact of such corrections is assessed quantitatively. For systems for which measured binding enthalpies have been reported, our calculations lead to excellent overall agreement with experimentally determined structures and isosteric heats of adsorption. For systems that have yet to be realized or characterized, this study provides quantitative predictions, establishes a better understanding of the role of different transition-metal cations in small-molecule binding at open-metal sites, and identifies routes for predicting potential candidates for energy-related gas-separation applications. For example, we predict that Cu-MOF-74 will exhibit selectivity of CO 2 over H 2 O and that Mn-MOF-74 can be used to separate trace flue-gas impurities and toxic gases from gas mixtures.

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Metadata

Authors
Lee, K., Howe, J. D., Lin, L.-C., Smit, B., & Neaton, J. B.
Venue
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Published
2015-01-20
Volume
27
Issue
3
Pages
668-678
ISSN
  • 0897-4756 (ISSN-L)
  • 1520-5002
DOI
10.1021/cm502760q
OpenAlex
W1974053155
Cited by
307
References
70
FWCI
9.88
Type
journal article
Language
en
Open access
green

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