Experimental Brunauer–Emmett–Teller (BET) and Langmuir surface area (in m2 g−1) of mechanochemically synthesized SOD-topology BIFs, compared to previously measured and theoretically calculated values, along with average particle sizes (in nm) established by SEM and calculated energies (in eV) for all Li-, Cu-, and Ag-BIF polymorphs. The difference between calculated energies for SOD- and dia-polymorphs in each system is given as ΔE (in kJ mol−1).
| Material | Surface area (m2 g−1) | Particle sizeb (nm) | Electronic energy per formula unit (eV) | ΔE (kJ mol−1) | |||
|---|---|---|---|---|---|---|---|
| Mechanochemical, BET | Mechanochemical, Langmuir | Prior work, Langmuir 32 | Theoreticala | ||||
| dia-Li-BIF-2 | — | — | — | — | — | −2679.174 | 14.25 |
| SOD-Li-BIF-3 | 1010 | 1060 | 762.5 | 1200 | 217 (n = 24) | −2679.026 | |
| dia-Cu-BIF-2 | — | — | — | — | — | −3417.091 | 9.67 |
| SOD-Cu-BIF-3 | 935 | 1196 | 182.3 | 1100 | 611 (n = 500) | −3416.991 | |
| dia-Ag-BIF-2 | — | — | — | — | — | −4738.959 | 8.66 |
| SOD-Ag-BIF-3 | 1020 | 1205 | — | 1170 | 500 (n = 25) | −4738.869 | |
a
Calculated using MOF Explorer (see ESI).
b
Determined from SEM measurements, where n corresponds to number of particles observed.