Fig. 5: The energy landscape of the host–guest conformations, DFT-D structures of guest-loaded ZU-33. | Nature Communications

Fig. 5: The energy landscape of the host–guest conformations, DFT-D structures of guest-loaded ZU-33.

From: One-step removal of alkynes and propadiene from cracking gases using a multi-functional molecular separator

Fig. 5

Illustration of the interaction energy pathway and the corresponding energy levels calculated by DFT for C2H2 (a), C2H4 (b). c Comparison of energy barriers of C2H4, C3H4, and C3H4 (PD). DFT-D calculated adsorption binding sites for C3H4 (d), C3H4 (PD) (e). Color code: F, red; Ge, light blue; Cu, modena; C (in framework), gray; C (in hydrocarbons), orange; H, withe; N, blue.

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