Research Article
Density Functional Theory Study on the Effect of Isomorphic Substitution of FAU Molecular Sieve on N2 Adsorption Performance
Table 3
Calculated lengths of Al/Si-O bonds and rRMS and Eads of N2 adsorption at the Al/Si/Al′/Si′ sites of the doped β-cage.
| | Doping type | Adsorption site | Bond length (Al/Si/-O)/Å (before adsorption) | Bond length (Al/Si/-O)/Å (after adsorption) | rRMS/Å | Eads/eV |
| | Zn-doping (Al) | Al (Zn) | 1.601 1.747 1.737 | 1.651 1.774 1.748 | 0.033 | −1.31 | | Si (Zn) | 1.601 1.747 1.590 | 1.648 1.764 1.608 | 0.031 | −1.91 |
| | Ca-doping (Al) | Al′ (Ca) | 1.650 1.767 1.736 | 1.713 1.721 1.743 | 0.042 | −1.06 | | Al′ (Ga) | 1.635 1.708 1.708 | 1.643 1.704 1.715. | 0.007 | −1.14 |
| | Ga-doping (Si) | Si (Ga) | 1.642 1.708 1.635 | 1.639 1.702 1.639 | 0.003 | −0.83 | | Si′ (Ga) | 1.635 1.708 1.642 | 1.650 1.704 1.610 | 0.021 | −0.94 |
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