Table 2. Barrier Location (ZO2, Å) and Height (Eb, kJ/mol) of O2 on Al(111) Obtained from Raw ECW Data62 and the MS-RPBEl and HSE03-1/3X CRP PESs Generated in This Worka.
|
ZO2 (Å) |
Eb (kJ/mol) |
||||||
|---|---|---|---|---|---|---|---|
| site | orientation | ECW | MS-RPBEl | HSE03-1/3X | ECW | MS-RPBEl | HSE03–1/3X |
| fcc | //1 | 1.9 | 3.0 | 2.6 | 60 | 3.7 (3.7) | 12.3 (12.9) |
| //2 | 2.2 | 3.0 | 2.7 | 43 | 3.4 (2.0) | 11.4 (10.7) | |
| //3 | 2.4 | 3.0 | 2.6 | 18 | 3.7 (1.0) | 12.3 (10.0) | |
| ⊥ | 1.9 | 3.0 | 2.8 | 41 | 8.8 (7.4) | 26.9 (26.7) | |
| top | // | 2.6 | 2.8 | 2.6 | 64 | 9.3 (7.8) | 22.2 (21.3) |
| ⊥ | 2.8 | 3.1 | 2.8 | 64 | 12.0 (10.6) | 26.8 (26.8) | |
| bridge | // | 2.4 | 2.7 | 2.5 | 54 | 14.3 (12.9) | 29.4 (28.8) |
| ⊥ | 2.7 | 3.2 | 2.9 | 43 | 7.3 (5.9) | 19.4 (15.7) | |
a
The nomenclature of the different orientations is taken from ref (62). The zero-point energy corrected barriers are provided in the brackets.