Table 1. Optimized Distances (d) between the O Atom of the Sulfonic Acid Group Protonated in the Initial Structures and Protons and the O Atom of the Closest Water Molecule in Hydrated Nafion and SPK Membrane Models (Å).
|
d(−SO2O···H) |
d(−SO2O···H···OH2) |
|||
|---|---|---|---|---|
| λ | SPK | Nafion | SPK | Nafion |
| λ = 0 | 0.97 (0.97) | 0.97 | ||
| λ = 1 | 1.00 (1.00) | 1.01 | 2.60 (2.59) | 2.56 |
| λ = 2 | 1.03 (1.04) | 1.06 | 2.52 (2.49) | 2.46 |
| λ = 3 | 1.49 (1.53) | 1.58 | 2.50 (2.52) | 2.54 |
| λ = 4 | 1.81 (1.81) | 1.88 | 2.72 (2.71) | 2.75 |