Research Article
Density Functional Theory Study on the Effect of Isomorphic Substitution of FAU Molecular Sieve on N2 Adsorption Performance
Figure 3
Adsorption structure and charge differential density diagram of N2 adsorbed at the β-cage. Al (a, e), Al′ (b, f), Si (c, g), and Si′ (d, h) sites. The average valence charge of the adsorption site is shown in the figure; the isosurface value is 0.002 e Bohr−3.
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(d) |
(e) |
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(g) |
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