| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6533292 | Microporous and Mesoporous Materials | 2014 | 8 Pages |
Abstract
- H2O, CO2, N2, H2, CH4 interact with Na+ in the 12-membered channels.
- Strongest and weakest interactions are â60.6Â kJ/mol (H2O) and â12.2Â 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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Renjith S. Pillai, Miguel Jorge, José R.B. Gomes,