Figure 2.

The binding sites in SIFSIX-21-Ni that result in strong C₂H₂ affinity versus CO₂

(A and B) Views of (A) C₂H₂ binding sites and (B) CO₂ binding sites in SIFSIX-21-Ni as determined from molecular simulations (C₂H₂ and CO₂ molecules are shown in space-filling model whereas SIFSIX-21-Ni is presented in ball-and-stick model) (color codes: N, blue; Si, yellow; F, turquoise; Ni, lilac; O, red; H, white; C, gray, except in the C₂H₂ molecule: orange).