Fig. 4: First-site adsorption configurations, adsorption energy, and adsorption dynamics of gas molecules in porous materials.
From: Integration of ordered porous materials for targeted three-component gas separation
a First-site adsorption configurations and adsorption energy of C2H2 in TIFSIX-2-Cu-i, C2H6 in Zn-datz-ipa was greater than C2H4 in TIFSIX-2-Cu-i, C2H4 in Zn-datz-ipa respectively (from left to right). b Molecular dynamic snapshots of competitive gas mixture adsorption in Zn-datz-ipa@SiO2@TIFSIX-2-Cu-i, displayed as numbers of gas molecules in each part at specific time points. (Color code: H, white; C, brown; N, blue; O, red; F, light blue; Ti, light pink; Zn, gray; Cu, pink.).
