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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.; Piccini, GiovanniMaria; Alessio, Maristella; Sauer, Joachim

Abstract:
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
Originalveröffentlichung
DOI: 10.1039/d0cp00394h
Scopus
Zitationen: 5
Dimensions
Zitationen: 5
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 Dimensions
Web of Science
Scopus
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