Nachtigall P, Garrone E, Palomino G Turnes, Delgado M Rodríguez, Nachtigallová D, Areán C Otero
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Centre for Biomolecules and Complex Molecular Systems, Prague.
Phys Chem Chem Phys. 2006 May 21;8(19):2286-92. doi: 10.1039/b602362b. Epub 2006 Apr 5.
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.
通过变温红外光谱法以及使用周期性密度泛函理论（DFT）模型的理论计算，研究了低温下分子氢与沸石Li-FER之间的相互作用。吸附的双氢分子变得具有红外活性，在4090 cm⁻¹处产生特征红外吸收带（H-H伸缩振动）。在沸石中发现了相对于H₂吸附的三种不同类型的Li⁺位点，其中两种吸附H₂。计算表明这两个位点具有相似的相互作用能，发现其与实验测定的标准吸附焓ΔH₀ = -4.1（±0.8）kJ mol⁻¹的值一致。结合先前报道的H₂在Na-FER和K-FER上吸附的数据，对结果进行了更广泛的讨论。
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