Table 3
Relative energies (kcal mol−1) for the reaction profile for H
) + OHads(2Π) → H2O(1A1) + H(2 S) as a function of the number of H2O molecules in the supporting cluster.
| Cluster size (n) | 0 | 1 | 2 | 3 | 24(1-layer) | 48(2-layers) | ∞(Solid) | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Level of theory(*) | ΔH# | ΔH | ΔH# | ΔH | ΔH# | ΔH | ΔH# | ΔH | ΔH# | ΔH | ΔH# | ΔH | ΔH# | ΔH |
| CCSD(T)//MP2/-T | 5.7 | –15.0 | 5.8 | –14.4 | 5.5 | –15.8 | 5.2 | –16.3 | ||||||
| MPWB1K/aug-T | 4.2 | –15.3 | 4.7 | –14.4 | 4.6 | –15.7 | 4.5 | –16.1 | 4.1 | –17.5 | 3.5 | –16.9 | ||
| MPW1K/aug-T | 4.8 | –14.0 | 5.3 | –13.0 | 5.3 | –14.3 | 5.2 | –14.8 | 5.1 | –14.0 | 4.8 | –15.3 | ||
| VASP/Plane wave | 4.1 | –16.2 | ||||||||||||
Notes. ΔH# = transition state [(H2O)n...OH....H2] energy and ΔH = exothermicity of the reaction.(*)Basis set for cluster supports: /T = aug-cc-pVTZ (except for the 2-layers structure where the basis set is the 6-311++G(3df,2p)); the reference energy is the electronic energy of OH adsorbed on the ice (except gas phase (n = 0). The adsorption sites are locally optimized for the mono-layer and the bi-layer (6 interacting H2O).
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