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Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation
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SYSNO ASEP 0331250 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation Author(s) Areán, C. O. (ES)
Palomino, G. T. (ES)
Carayol, M. R. L. (ES)
Pulido, A. (CZ)
Rubeš, Miroslav (UOCHB-X) RID, ORCID
Bludský, Ota (UOCHB-X) RID, ORCID
Nachtigall, P. (CZ)Number of authors 7 Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 477, 1/3 (2009), s. 139-143Number of pages 5 s. Language eng - English Country NL - Netherlands Keywords zeolites ; DFT ; adsorption Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0143 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000268329800029 DOI 10.1016/j.cplett.2009.06.058 Annotation 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 deltaH0=-12 kJ/mol in agreement with calculated results. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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