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Rehak FR, Piccini G, Alessio M, et al. Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites. Phys Chem Chem Phys. 2020;22(14):7577-7585doi: 10.1039/d0cp00394h.
Rehak, F. R., Piccini, G., Alessio, M., & Sauer, J. (2020). Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites. Physical chemistry chemical physics : PCCP, 22(14), 7577-7585. https://doi.org/10.1039/d0cp00394h
Rehak, Florian R, et al. "Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites." Physical chemistry chemical physics : PCCP vol. 22,14 (2020): 7577-7585. doi: https://doi.org/10.1039/d0cp00394h
Rehak FR, Piccini G, Alessio M, Sauer J. Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites. Phys Chem Chem Phys. 2020 Apr 08;22(14):7577-7585. doi: 10.1039/d0cp00394h. PMID: 32227013.
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Phys Chem Chem Phys. 2020 Apr 08;22(14):7577-7585. doi: 10.1039/d0cp00394h.

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

Physical chemistry chemical physics : PCCP

Florian R Rehak, GiovanniMaria Piccini, Maristella Alessio, Joachim Sauer

Affiliations

  1. Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany. [email protected].

PMID: 32227013 DOI: 10.1039/d0cp00394h

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/Rn 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 Mg2(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 Mg2+, D2(Ne), MBD/HI and MBD/FI perform best. With the PBE functional, the mean unsigned errors are 6.1, 5.6 and 5.4 kJ mol-1, respectively.

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