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Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 46(3), p. 23539-23548, 2015

DOI: 10.1039/c5ta06201b

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DFT-based force field development for noble gas adsorption in metal organic frameworks

Journal article published in 2015 by Hakan Demir, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry Iv ORCID, Mark D. Allendorf, David S. Sholl
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.