Fig. 6: DFT-D calculated binding sites for C3 gases in ZU-921.
From: One-step propylene purification from a quaternary mixture by a single physisorbent
a C3H4, b C3H4 (PD), c C3H8 and d C3H6 binding sites in ZU-921. The close contacts between framework atoms and the gas molecules are defined by the distances (in Å). (Framework: C, gray-80%; H, white; N, blue; O, red; Co, light blue; Gas: C, orange; H, white).
