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Combined FT-IR Spectroscopic and DFT Theoretical Study on Carbon Dioxide Adsorption on the Zeolite H-FER

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    0331337 - ÚOCHB 2011 RIV GB eng J - Journal Article
    Pulido, A. - Delgado, M. R. - Bludský, Ota - Rubeš, Miroslav - Nachtigall, Petr - Areán, C. O.
    Combined FT-IR Spectroscopic and DFT Theoretical Study on Carbon Dioxide Adsorption on the Zeolite H-FER.
    Energy & Environmental Science. Roč. 2, č. 11 (2009), s. 1187-1195. ISSN 1754-5692. E-ISSN 1754-5706
    R&D Projects: GA ČR GA203/09/0143; GA MŠMT LC512
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : DFT * FTIR
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 8.500, year: 2009

    Adsorption complexes on isolated Si(OH)Al Bronsted acid sites involve an adsorption enthalpy (deltaH0) in the range of -33 to -36 kJ mol-1, about half of which is due to the weak intermolecular interactions between CO2 and zeolite framework. Calculated adsorption enthalpies are in good agreement with the experimentally found value of delta H0 = -30 kJ mol-1.
    Permanent Link: http://hdl.handle.net/11104/0176874

     
     
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