Table 3. Calculated Adsorption Energies for Water in Molecular and Dissociated States.
| surface | moleculara/kJ mol–1 | dissociativea/kJ mol–1 | MLb/kJ mol–1 | ML comp.c/n (m/d) |
|---|---|---|---|---|
| (100) | –172 | –151 | 8 (0:8) | |
| (110) | –77 | –114 | –110 | 8 (0:8) |
| (111) | –67 | –15 | –73 | 8 (8:0) |
a
ML = monolayer. Energy calculated for single water molecule in the slab cell.
b
Energy per molecule in ML.
c
ML composition, n = total number of water molecules per simulation cell, m = number in a molecular adsorbed state at end of optimization, d = number in the dissociated adsorbed state at end of optimization.