Table 5. Interface energy change per adsorbate due to inter-adsorbate interaction (ΔE(interface)) and reaction energy as a condensed phase (ΔE(interface) + E(rxn)) calculated for each adsorbate, according to the method detailed in the ESI.
| ΔE(interface) (eV) |
ΔE(interface) + E(rxn) (eV)
a
|
|||
| (PBE) | (PBE + vdW) | (PBE) | (PBE + vdW) | |
| Propanoate | 0.11 | –0.10 | –0.74 | –1.14 |
| Trifluoroacetate | 0.17 | –0.01 | –0.80 | –1.15 |
| Acetate | 0.11 | –0.02 | –0.71 | –1.01 |
| Formate | 0.12 | 0.02 | –0.77 | –0.99 |
a E(rxn) values are from Table 3.