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

MRS Online Proceedings Library volume 1366, Article number: 1104 (2011) Cite this article

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.

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Authors and Affiliations

  1. Department of Physics, Michigan Technological University, 1400 Townsend Dr, Houghton, 49331, MI, USA

    Loredana Valenzano & Warren F. Perger

  2. Department of Chemistry IFM and NIS Centre of Excellence, University of Turin, Via P. Giuria 7, 10125, Turin, Italy

    Bartolomeo Civalleri

Authors
  1. Loredana Valenzano
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  2. Bartolomeo Civalleri
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  3. Warren F. Perger
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Valenzano, L., Civalleri, B. & Perger, W.F. Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption. MRS Online Proceedings Library 1366, 1104 (2011). https://doi.org/10.1557/opl.2011.1329

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  • DOI: https://doi.org/10.1557/opl.2011.1329

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