FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER

Phys Chem Chem Phys. 2006 May 21;8(19):2286-92. doi: 10.1039/b602362b. Epub 2006 Apr 5.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Computer Simulation
  • Hydrogen / analysis
  • Hydrogen / chemistry*
  • Lithium / analysis
  • Lithium / chemistry
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation
  • Spectroscopy, Fourier Transform Infrared / methods*
  • Zeolites / analysis*
  • Zeolites / chemistry*

Substances

  • Zeolites
  • Hydrogen
  • Lithium