Fig. 4: DFT calculations. | Nature Communications

Fig. 4: DFT calculations.

From: Temperature-regulated synthesis of carbonate-pillared zinc-triazolate frameworks for precise molecular recognition

Fig. 4: DFT calculations.The alternative text for this image may have been generated using AI.

DFT-calculated static energies for Zn2(datrz)2CO3-180 (pink line), -200 (blue line), and -220 (orange line) on C3H8 (a) and C3H6 (b) diffusions. c The difference in ΔE for two gas molecules. The optimized binding sites for C3H6 (d) and CO2 (e) on Zn2(datrz)2CO3-180. f The optimized binding sites for CO2 on Zn2(datrz)2CO3-220. (Color code: C, gray; N, blue; O, red; Zn, magenta; H, white).

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