Fig. 3: Molecular modeling guided determination of primary adsorption sites and adsorption isotherms in Zn-atz-oba.
From: One-step ethylene production from a four-component gas mixture by a single physisorbent
The primary adsorption sites of (a) C2H2, (b) C2H4, (c) C2H6, and (d) CO2 in Zn-atz-oba. Adsorbed gas molecules are presented in space-filling mode. color codes: C (Zn-atz-oba and CO2): gray; C (C2 gases): orange; H: white; O: red; N: blue; Zn: silver. Experimental (solid lines with circles) and simulated (squares) adsorption isotherms for C2H2 (green), C2H4 (red), C2H6 (blue), and CO2 (black) at (e) 273 K and (f) 298 K and pressures up to 1 atm in Zn-atz-oba.
