Research Article
Density Functional Theory Study on the Effect of Isomorphic Substitution of FAU Molecular Sieve on N2 Adsorption Performance
Table 2
Calculated lengths of the Al/Si-O bonds and rRMS and Eads before and after N2 adsorption at the Al/Si/Al′/Si′ sites of the pristine β-cage.
| | Adsorption Site | Bond length (Al/Si-O)/Å (before adsorption) | Bond length (Al/Si-O)/Å (after adsorption) | rRMS/Å | Eads/eV |
| | Pristine (Al) | 1.661 1.706 1.706 | 1.641 1.704 1.701 | 0.012 | -0.69 | | Pristine (Al′) | 1.618 1.721 1.721 | 1.673 1.688 1.770 | 0.047 | -0.49 | | Pristine (Si) | 1.661 1.706 1.661 | 1.647 1.705 1.645 | 0.012 | -0.44 | | Pristine (Si′) | 1.618 1.721 1.618 | 1.672 1.698 1.602 | 0.035 | -0.78 |
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