Cristin-resultat-ID: 1068603
Sist endret: 14. februar 2014, 16:12
NVI-rapporteringsår: 2013
Resultat
Vitenskapelig artikkel
2013

A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals

Bidragsytere:
  • Decai Yu
  • A. Ozqur Yazaydin
  • Joseph R. Lane
  • Pascal D.C. Dietzel og
  • Randall Q. Snurr

Tidsskrift

Chemical Science
ISSN 2041-6520
e-ISSN 2041-6539
NVI-nivå 2

Om resultatet

Vitenskapelig artikkel
Publiseringsår: 2013
Volum: 4
Hefte: 9
Sider: 3544 - 3556
Open Access

Importkilder

Isi-ID: 000322391800024

Klassifisering

Vitenskapsdisipliner

Kjemiteknikk

Beskrivelse Beskrivelse

Tittel

A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals

Sammendrag

A first principles study of CO2 adsorption is presented for a group of metal–organic frameworks (MOFs) known as CPO-27-M, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. These materials consist of one-dimensional channels with a high concentration of open metal sites and have been identified as among the most promising MOFs for CO2 capture. In addition, extensive, high-pressure, experimental adsorption results are reported for CO2, CH4, and N2 at temperatures ranging from 278 K to 473 K. Isosteric heats of adsorption were calculated from the variable-temperature isotherms. The binding energies of CO2 calculated using an MP2-based QM/MM method are in good agreement with those obtained from experiments. The relative CO2 binding strengths for the different transition metals can be explained by the relative strength of electrostatic interactions caused by the effective charge of the metal atom in the direction of the open metal site induced by incomplete screening of 3d electrons. The Mn, Fe, Co, Ni, and Cu versions of CPO-27 are predicted to be anti-ferromagnetic in their ground states. Selectivities for CO2 over CH4 or N2 were calculated from the experimental isotherms using ideal adsorbed solution theory.

Bidragsytere

Decai Yu

  • Tilknyttet:
    Forfatter
    ved Northwestern University

A. Ozqur Yazaydin

  • Tilknyttet:
    Forfatter
    ved University of Surrey

Joseph R. Lane

  • Tilknyttet:
    Forfatter
    ved The University of Waikato

Pascal Daniel Croumbie Dietzel

Bidragsyterens navn vises på dette resultatet som Pascal D.C. Dietzel
  • Tilknyttet:
    Forfatter
    ved SINTEF Industri ved SINTEF AS
  • Tilknyttet:
    Forfatter
    ved Kjemisk institutt ved Universitetet i Bergen

Randall Q. Snurr

  • Tilknyttet:
    Forfatter
    ved Northwestern University
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