Jump to main content
Jump to site search

Issue 11, 2009
Previous Article Next Article

Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER

Author affiliations

Abstract

Adsorption of carbon dioxide on H-FER zeolite (Si:Al = 8:1) was investigated by means of a combined methodology involving variable-temperature infrared spectroscopy and DFT/CC calculations on periodic zeolite models. The experimentally found value of adsorption enthalpy was ΔH0 = −30 kJ mol−1. According to calculations, adsorption complexes on isolated Si(OH)Al Brønsted acid sites (single sites) involve an adsorption enthalpy in the range of −33 to −36 kJ mol−1, about half of which is due to weak intermolecular interactions between CO2 and the zeolite framework. Calculations show clearly the significant role played by weak intermolecular interactions; adsorption enthalpies calculated with standard GGA type exchange-correlation functionals are about 13 kJ mol−1 underestimated with respect to experimental results. Good agreement was also found between calculated and experimentally observed stretching frequencies for these complexes. Calculations revealed that CO2 adsorption complexes involving two neighbouring Brønsted acid sites (dual sites) can be formed, provided that the dual site has the required geometry. However, no clear evidence of CO2 adsorption complexes on dual sites was experimentally found.

Graphical abstract: Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Jun 2009, accepted on 31 Jul 2009 and first published on 20 Aug 2009


Article type: Paper
DOI: 10.1039/B911253G
Citation: Energy Environ. Sci., 2009,2, 1187-1195
  •   Request permissions

    Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER

    A. Pulido, M. R. Delgado, O. Bludský, M. Rubeš, P. Nachtigall and C. O. Areán, Energy Environ. Sci., 2009, 2, 1187
    DOI: 10.1039/B911253G

Search articles by author

Spotlight

Advertisements