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.

(a)

(b)

(c)

(d)

(e)

(f)

(g)

(h)