Otero Areán C, Nachtigallová D, Nachtigall P, Garrone E, Rodríguez Delgado M
Departamento de Química, Universidad de las Islas Baleares, E-07122 Palma de Mallorca, Spain.
Phys Chem Chem Phys. 2007 Mar 28;9(12):1421-37. doi: 10.1039/b615535a. Epub 2007 Jan 16.
Detailed understanding of weak solid-gas interactions giving rise to reversible gas adsorption on zeolites and related materials is relevant to both, fundamental studies on gas adsorption and potential improvement on a number of (adsorption based) technological processes. Combination of variable-temperature infrared spectroscopy with theoretical calculations constitutes a fruitful approach towards both of these aims. Such an approach is demonstrated here (mainly) by reviewing recent studies on hydrogen and carbon monoxide adsorption (at a low temperature) on alkali-metal exchanged ferrierite. However, the methodology discussed, which involves the interplay of experimental measurements and theoretical calculations at the periodic DFT level, should be equally valid for many other gas-solid systems. Specific aspects considered are the identification of gas adsorption complexes and thermodynamic studies related to standard adsorption enthalpy and entropy.
深入了解导致气体在沸石及相关材料上发生可逆吸附的微弱固-气相互作用，对于气体吸附的基础研究以及许多（基于吸附的）工艺过程的潜在改进都具有重要意义。将变温红外光谱与理论计算相结合，是实现这两个目标的有效方法。本文（主要）通过回顾近期关于碱金属交换的镁碱沸石对氢气和一氧化碳（低温下）吸附的研究来展示这种方法。然而，所讨论的方法涉及周期性密度泛函理论水平上的实验测量与理论计算的相互作用，对于许多其他气固系统应该同样有效。所考虑的具体方面包括气体吸附络合物的识别以及与标准吸附焓和熵相关的热力学研究。
