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Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption

Published online by Cambridge University Press:  22 August 2011

Loredana Valenzano ,
Bartolomeo Civalleri  and
Warren F. Perger
Loredana Valenzano
Affiliation:
Michigan Technological University, Department of Physics, 1400 Townsend Dr, Houghton, MI 49331, U.S.A.
Bartolomeo Civalleri
Affiliation:
University of Turin, Department of Chemistry IFM and NIS Centre of Excellence, Via P. Giuria 7, Turin, 10125, Italy
Warren F. Perger
Affiliation:
Michigan Technological University, Department of Physics, 1400 Townsend Dr, Houghton, MI 49331, U.S.A.
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Abstract

As a part of a systematic study on cation-exchanged MOF-74-M, we report a partial snapshot of our recent work achieved via a fully periodic first principle approach. Structures are reported for bulk MOF-74-Mg, Mn, Ni, and Zn as computed at DFT-B3LYP level of theory; enthalpies of adsorption for CO and CO2 in interaction with MOF-74-Ni, and Zn are also investigated as obtained at B3LYP+D* level, which is able to take into account the long-range dispersion interaction between adsorbate and adsorbant, through an a-posteriori scheme. Results are discussed and compared with available experimental data. To the authors’ knowledge this represents the first description of MOF-74-Mn structure and of the interaction of the mentioned molecules with MOF-74-Zn.

Keywords

simulationstructuraladsorption
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1366: Symposium UU – Crystalline Nanoporous Framework Materials—Applications and Technological Feasibility , 2011 , mrss11-1366-uu11-04
Copyright
Copyright © Materials Research Society 2011

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