Figure 2.

Scatter plot of the position of Cu⁺ in the SAPO-34 cavity and probability distributions of the Cu-8r distance in AIMD simulations obtained over a 100 ps run for the interaction of Cu⁺ with one (left) and two (right) NH₃ molecules at 298 and 523 K. Snapshots of the complexes are also shown. The ξ-axis represents the projection of the position of Cu⁺ on the vector normal to the average plane of the 8r.²⁵ The centroid of the 8r is the reference coordinate such that when Cu⁺ is in the center of the 8r, ξ is equal to 0, indicated with a slashed vertical line.