Interaction of atmospheric gases with ETS-10: A DFT study

- H2O, CO2, N2, H2, CH4 interact with Na+ in the 12-membered channels.
- Strongest and weakest interactions are −60.6 kJ/mol (H2O) and −12.2 kJ/mol (H2).
- Different exchange-correlation functionals and all-electron basis sets were used.
- M06-L approach and 2Ti model are suitable to study gas adsorption in ETS-10.
- Very good agreement between calculated and available experimental data.