Table 7. Barrier Heights for H2 Reacting on Au(111)a.
| bridge |
t2b |
fcc |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| Eb | rb | Zb | Eb | rb | Zb | Eb | rb | Zb | |
| MS-PBEl24 | 1.432 | 1.144 | 1.127 | 1.301 | 1.433 | 1.466 | 1.350 | 1.203 | 1.276 |
| MS-PBEl-rVV10 | 1.251 | 1.148 | 1.159 | 1.139 | 1.425 | 1.475 | 1.172 | 1.216 | 1.299 |
| MS-B86bl24 | 1.481 | 1.142 | 1.130 | 1.355 | 1.438 | 1.467 | 1.402 | 1.204 | 1.276 |
| MS-B86bl-rVV10 | 1.302 | 1.147 | 1.162 | 1.192 | 1.427 | 1.476 | 1.224 | 1.216 | 1.299 |
| MS-RPBEl-rVV10 | 1.336 | 1.147 | 1.163 | 1.226 | 1.436 | 1.476 | 1.258 | 1.219 | 1.302 |
a
For the bridge, t2b, and fcc sites, ϕ = 0° and θ = 90°. Barrier heights are in eV, and the barrier positions are in Å.