Table 2.
Comparison of hydrogen adsorption energy values (Energy values are in units of kcal/mol). The HOMO and LUMO values of optimized SiO2 cluster were calculated to be 162.7 and 62.4 kcal/mol, respectively.
| Properties | AuNi@SiO2 Cluster | AuNi@SiO2 Cluster with adsorbed DMAB | ||
|---|---|---|---|---|
| α MO (Spin Up) | β MO (Spin down) | α MO (Spin Up) | β MO (Spin Down) | |
| HOMO | −193.0 | −193.0 | −185.7 | −185.7 |
| LUMO | −136.1 | −146.7 | −149.0 | −139.9 |
| Chemical Hardness | 28.4 | 23.2 | 18.3 | 22.9 |
| Chemical Potential | −164.6 | −169.9 | −167.4 | −162.8 |
| Electronegativity | 164.6 | 169.9 | 167.4 | 162.8 |
| Electrophilicity | 476.1 | 623.2 | 763.8 | 578.1 |
| HLG | 56.9 | 46.3 | 36.7 | 45.9 |
| ∆E | — | — | −56.0 | |
| ∆H | — | — | −56.6 | |
| ∆G | — | — | −42.3 | |