title: Ab Initio Study of the Adsorption of Small Molecules on Metal-Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion.
abstract: The interactions of H2, CO, CO2, and H2O with the undercoordinated metal centers of the trimetallic oxo-centered M3(III)(μ3-O)(X) (COO)6 moiety are studied by means of wave function and density functional theory. This trimetallic oxo-centered cluster is a common building unit in several metal-organic frameworks (MOFs) such as MIL-100, MIL-101, and MIL-127 (also referred to as soc-MOF). A combinatorial computational screening is performed for a large variety of trimetallic oxo-centered units M3(III)O (M = Al(3+), Sc(3+), V(3+), Cr(3+), Fe(3+), Ga(3+), Rh(3+), In(3+), Ir(3+)) interacting with H2O, H2, CO, and CO2. The screening addresses interaction energies, adsorption enthalpies, and vibrational properties. The results show that the Rh and Ir analogues are very promising materials for gas storage and separations.
authors.affiliation: Department of Physics and Earth Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Mavrandonakis
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, D-76131 Karlsruhe, Germany.|Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Konstantinos D
authors.initials: KD
authors.lastname: Vogiatzis
authors.affiliation: Department of Chemistry, University of Graz , Heinrichstraße 28/IV, 8010 Graz, Austria.
authors.forename: A Daniel
authors.initials: AD
authors.lastname: Boese
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Karin
authors.initials: K
authors.lastname: Fink
authors.affiliation: Department of Physics and Earth Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) , Fritz-Haber-Weg 2, D-76131 Karlsruhe, Germany.|Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper