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Title of article :
Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation
Author/Authors :
Are?n، نويسنده , , C. Otero and Palomino، نويسنده , , G. Turnes and Carayol، نويسنده , , M.R. Llop and Pulido، نويسنده , , A. and Rube?، نويسنده , , M. and Bludsk?، نويسنده , , O. and Nachtigall، نويسنده , , P.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
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Abstract :
Adsorption of H2 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: Ca2+ in the center of six-member rings and Ca2+ 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 ΔH0 = −12 kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca2+ in 8-member rings is that the geometry of the complex does not render the H–H stretching mode IR active.
Journal title :
Chemical Physics Letters
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