Table 1.
Geometric parameters of simulated and experimental ITQ‐29 zeolites. Cell volume; T−O mean distance (T=Si, Ge); pore volume (PV) per unit cell; surface area (SA) per unit cell. The values of PV and SA obtained in the simulations are computed using He and N2 probe molecules, respectively. The experimental Si/Ge ratio of SiGe‐ITQ‐29 is 2.4.[a]
| S0 | S1 | S2 | S3 | |
|---|---|---|---|---|
| cell volume [Å3] | 1692 | 1771 | 1744 | 1744 |
| T−O mean distance [Å] | 1.62 | 1.67 | 1.67 | 1.67 |
| pore volume [Å3] | 685.3 | 776.4 | 759.0 | 760.5 |
| surface area [Å2] | 236.1 | 250.8 | 245.8 | 244.6 |
| Exp. Si‐ITQ‐29 | Exp. Ge‐ITQ‐29 | |||
| cell volume [Å3] | 1668 | 1734 | ||
| T−O mean distance [Å] | 1.60 | 1.62 | ||
| pore volume [Å3] | 765 | 801 | ||
| surface area [Å2] | 158 | 171 | ||
[a] Pore volume and surface area are given in absolute values per unit cell, that is, Å3 and Å2, respectively, in order to allow for a direct comparison between the samples, due to the large mass difference between Si and Ge atoms.