201. FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER.
- Author
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Nachtigall P, Garrone E, Palomino GT, Delgado MR, Nachtigallová D, and Areán CO
- Subjects
- Adsorption, Computer Simulation, Hydrogen analysis, Lithium analysis, Lithium chemistry, Molecular Conformation, Hydrogen chemistry, Models, Chemical, Models, Molecular, Spectroscopy, Fourier Transform Infrared methods, Zeolites analysis, Zeolites chemistry
- Abstract
The interaction, at a low temperature, between molecular hydrogen and the zeolite Li-FER was studied by means of variable temperature infrared spectroscopy and theoretical calculations using a periodic DFT model. The adsorbed dihydrogen molecule becomes infrared active, giving a characteristic IR absorption band (H-H stretching) at 4090 cm(-1). Three different Li(+) site types with respect to H(2) adsorption were found in the zeolite, two of which adsorb H(2). Calculations showed a similar interaction energy for these two sites, which was found to agree with the experimentally determined value of standard adsorption enthalpy of DeltaH(0) = -4.1 (+/-0.8) kJ mol(-1). The results are discussed in the broader context of previously reported data for H(2) adsorption on Na-FER and K-FER.
- Published
- 2006
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