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Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

Rehak, Florian R. 1; Piccini, GiovanniMaria; Alessio, Maristella; Sauer, Joachim
1 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)


We examine the performance of nine commonly used methods for including dispersion interactions in density functional theory (DFT): three different parametrizations of damped 1/R$^{n}$ terms (n = 6, 8, …) added to the DFT energy (Grimme's D2 and D3 parameterizations as well as that of Tkatchenko and Scheffler), three different implementations of the many-body dispersion approach (MBD, MBD/HI and MBD/FI), the density-dependent energy correction, called dDsC, and two “first generation” van der Waals density functionals, revPBE-vdW and optB86b-vdW. As test set we use eight molecule–surface systems for which agreement has been reached between experiment and hybrid QM:QM calculations within chemical accuracy limits (±4.2 kJ mol$^{-1}$). It includes adsorption of carbon monoxide and dioxide in the Mg$_{2}$(2,5-dioxido-1,4-benzenedicarboxylate) metal–organic framework (Mg-MOF-74, CPO-27-Mg), adsorption of carbon monoxide as well as of monolayers of methane and ethane on the MgO(001) surface, as well as adsorption of methane, ethane and propane in H-chabazite (H-CHA). D2 with Ne parameters for Mg$^{2+}$, D2(Ne), MBD/HI and MBD/FI perform best. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000124937
Veröffentlicht am 20.10.2020
DOI: 10.1039/d0cp00394h
Zitationen: 19
Web of Science
Zitationen: 20
Zitationen: 22
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 14.04.2020
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000124937
Erschienen in Physical chemistry, chemical physics
Verlag Royal Society of Chemistry (RSC)
Band 22
Heft 14
Seiten 7577–7585
Vorab online veröffentlicht am 30.03.2020
Nachgewiesen in Web of Science
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