Fig. 5
From: Novel nickel-functionalized glycoboehmite materials for iodide and arsenate capture
Snapshots from AIMD simulations at 25 °C of 3D-periodic supercells of butanediol-functionalized GB including (a) CaCl2, (b) KCl, (c) NiCl2 and (d) NiI2, and water molecules in the interlayer space. Hydrogen bonds are indicated by dashed lines. Color legend: Al, cyan; C, brown; Ca, magenta; Cl, green; H, white; I, yellow; K, blue; Ni, grey; O, red.
