Fig. 5: Theoretical studies for gas adsorption in PFAC-2. | Nature Communications

Fig. 5: Theoretical studies for gas adsorption in PFAC-2.

From: Adsorptive-dissolution of O2 into the potential nanospace of a densely fluorinated metal-organic framework

Fig. 5

a Calculated solvent-accessible void volume depending on probe diameters. b The solvent-accessible void space calculated with a probe diameter of 2.4 Å in the crystal structure of PFAC-2, visualized by the transparent orange color. Green, fluorine; grey, carbon; blue, nitrogen; red, oxygen; white, hydrogen. c–f Optimized gas adsorbed structure of PFAC-2 (c O2 at site A, d O2 at site B, e Ar at site A, f Ar at site B). Green, fluorine; grey, carbon; blue, nitrogen; red, oxygen; white, hydrogen. O2 and Ar are drawn by CPK models and colored red and blue, respectively. Optimized structure of guest-free PFAC-2 (pink) is overlayed for each gas-adsorbed structure.

Back to article page