Table 1.
The deprotonation energy (in kJ·mol-1) for most stable BAS along with correction to zero-point vibrational energy and anion deformation energy (in kJ·mol-1) from periodic model calculations.
| Zeolite | BAS | ΔZPVE | Edef | DPEperiodica | DPEclustersb | DPEmodelc |
|---|---|---|---|---|---|---|
| FAU | Al1-O1 | −29d | 117 | 1248 | 1208 (11) | 1210 |
| CHA | Al1-O4 | −29 | 107 | 1231 | 1234 (11) | 1237 |
| IFR | Al1-O5 | −29 | 102 | 1250 | 1243 (10) | 1250 |
| Al2-O1 | −29 | 109 | 1236 | 1230 (11) | 1236 | |
| Al3-O5 | −29 | 102 | 1244 | 1236 (8) | 1244 | |
| Al4-O9 | −29 | 106 | 1244 | 1234 (9) | 1249 | |
| MOR | Al1-O4 | −30 | 117 | 1241 | 1237 (7) | 1233 |
| Al2-O7 | −30 | 117 | 1243 | 1237 (5) | 1235 | |
| Al3-O3 | −28 | 113 | 1242 | 1239 (14) | 1242 | |
| Al4-O7 | −28 | 115 | 1248 | 1245 (7) | 1240 | |
| FER | Al1-O3 | −29 | 113 | 1243 | 1245 (9) | 1246 |
| Al2-O2 | −28 | 110 | 1251 | 1254 (14) | 1256 | |
| Al3-O7 | −28 | 113 | 1252 | 1252 (5) | 1254 | |
| Al4-O7 | −29 | 119 | 1249 | 1248 (5) | 1250 | |
| MFI | Al1-O2 | −28 | 114 | 1250 | 1240 (12) | 1245 |
| Al2-O2 | −29 | 113 | 1253 | 1241 (7) | 1251 | |
| Al3-O9 | −28 | 127 | 1249 | 1241 (6) | 1246 | |
| Al4-O4 | −29 | 112 | 1253 | 1242 (8) | 1254 | |
| Al5-O12 | −28 | 116 | 1247 | 1235 (9) | 1246 | |
| Al6-O13 | −29 | 117 | 1245 | 1234 (12) | 1243 | |
| Al7-O17 | −29 | 111 | 1245 | 1231 (10) | 1244 | |
| Al8-O17 | −29 | 112 | 1249 | 1239 (6) | 1251 | |
| Al9-O21 | −28 | 120 | 1242 | 1232 (13) | 1240 | |
| Al10-O24 | −26 | 126 | 1239 | 1231 (13) | 1241 | |
| Al11-O24 | −29 | 107 | 1250 | 1242 (13) | 1253 | |
| Al12-O26 | −29 | 119 | 1237 | 1228 (14) | 1237 | |
| TON | Al1-O2 | −30 | 117 | 1244 | 1252 (5) | 1258 |
| Al2-O3 | −29 | 112 | 1234 | 1241 (8) | 1248 | |
| Al3-O4 | −29 | 110 | 1239 | 1246 (9) | 1248 | |
| Al4-O2 | −29 | 111 | 1240 | 1247 (4) | 1254 |
aSee Eq. (1), vertical shift is set to 1243 kJ·mol−1 to yield same mean value as DPEmodel.
bSee Eqs. (2–3), averaging is performed for cluster 9 T onward (see Figure S4) and standard deviation is given in paratheses.
cSee Fig. 3 for definition of DPEmodel.
dDue to the FAU unit-cell size the mean value of ΔZVPE from other calculations was taken as an estimate.