Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation
H 2 adsorption in Ca-A takes place on Ca 2+ cations located in the six-member ring in the supercage. Adsorption of H 2 on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complex...
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| Published in: | Chemical physics letters Vol. 477; no. 1; pp. 139 - 143 |
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| Main Authors: | , , , , , , |
| Format: | Journal Article |
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Elsevier B.V
28-07-2009
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| Abstract | H
2 adsorption in Ca-A takes place on Ca
2+ cations located in the six-member ring in the supercage.
Adsorption of H
2 on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed on two types of adsorption sites: Ca
2+ in the center of six-member rings and Ca
2+ in eight-member rings. Only the former adsorption complexes were experimentally observed in IR spectra; they are characterized by H–H stretching frequency of 4083
cm
−1 and Δ
H
0
=
−12
kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca
2+ in 8-member rings is that the geometry of the complex does not render the H–H stretching mode IR active. |
|---|---|
| AbstractList | H
2 adsorption in Ca-A takes place on Ca
2+ cations located in the six-member ring in the supercage.
Adsorption of H
2 on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed on two types of adsorption sites: Ca
2+ in the center of six-member rings and Ca
2+ in eight-member rings. Only the former adsorption complexes were experimentally observed in IR spectra; they are characterized by H–H stretching frequency of 4083
cm
−1 and Δ
H
0
=
−12
kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca
2+ in 8-member rings is that the geometry of the complex does not render the H–H stretching mode IR active. |
| Author | Carayol, M.R. Llop Pulido, A. Rubeš, M. Palomino, G. Turnes Areán, C. Otero Bludský, O. Nachtigall, P. |
| Author_xml | – sequence: 1 givenname: C. Otero surname: Areán fullname: Areán, C. Otero organization: Departamento de Química, Universidad de las Islas Baleares, 07122 Palma de Mallorca, Spain – sequence: 2 givenname: G. Turnes surname: Palomino fullname: Palomino, G. Turnes organization: Departamento de Química, Universidad de las Islas Baleares, 07122 Palma de Mallorca, Spain – sequence: 3 givenname: M.R. Llop surname: Carayol fullname: Carayol, M.R. Llop organization: Departamento de Química, Universidad de las Islas Baleares, 07122 Palma de Mallorca, Spain – sequence: 4 givenname: A. surname: Pulido fullname: Pulido, A. organization: Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 12840 Praha 2, Czech Republic – sequence: 5 givenname: M. surname: Rubeš fullname: Rubeš, M. organization: Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, AS ČR, Flemingovo nam. 2, 16610 Praha 6, Czech Republic – sequence: 6 givenname: O. surname: Bludský fullname: Bludský, O. organization: Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, AS ČR, Flemingovo nam. 2, 16610 Praha 6, Czech Republic – sequence: 7 givenname: P. surname: Nachtigall fullname: Nachtigall, P. email: petr.nachtigall@molecular.cz organization: Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 12840 Praha 2, Czech Republic |
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2 adsorption in Ca-A takes place on Ca
2+ cations located in the six-member ring in the supercage.
Adsorption of H
2 on the zeolite Ca-A was investigated by... |
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| Title | Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation |
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