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Combined FT-IR Spectroscopic and DFT Theoretical Study on Carbon Dioxide Adsorption on the Zeolite H-FER
- 1.0331337 - 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
Number of the records: 1