What is it about?
It is presented a density funcitonal theory study of the adsorption of gaseous adsorbates with a range of polarities, ranging from polar (H2O), quadrupolar (CO2 and N2), to apolar (CH4) atmospheric gases by ETS-10 with different extra framework cations, namely, Li+, Na+, K+, Rb+ or Cs+.
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Why is it important?
The results clearly show that the strength of gas-framework interactions increases in the order Cs+ < Rb+ < K+ < Na+ < Li+ regardless of adsorbate polarity. Also, the enthalpies of interaction at T = 298.15 K range between -1.7 kJmol-1 (ETS-10 with Cs+) and -21.8 kJmol-1 (ETS-10 with Li+) for the least polar molecule, methane, and between -36.1 kJmol-1 (ETS-10 with Cs+) and -70.5 kJmol-1 (ETS-10 with Li+) for the most polar molecule, water.
Perspectives
Due to the strong gas-material interactions found for the polar H2O and the quadrupolar CO2 species, the regeneration of lithium exchanged ETS-10 materials after usage in separation and/or catalysis processes could be an energy intensive process as compared to the potassium or cesium exchanged ETS-10.
José Gomes
Universidade de Aveiro
Read the Original
This page is a summary of: A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10, Zeitschrift für Kristallographie - Crystalline Materials, July 2018, De Gruyter,
DOI: 10.1515/zkri-2018-2086.
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