Fig. 2
a Termination planes used to generate the Surface I slab. b Structural model for the solvated goethite (100) surface obtained from CTR experiments of Ghose et al. [22], which corresponds to surface I slab. Labels: OI—surface hydroxyl, OII surface water, Oi and Oii—bulk O2− bonded to surface Fe. c The surface I slab obtained from the cleaving at the Termination I planes. The magenta colored hydrogen atom was added to neutralize the surface cleavage. c The oxygen atoms in the surface I slab are color coded to show the coordination. Purple—hydroxide with three Fe neighbors, Green—O2− with three Fe neighbors, blue—hydroxide with two Fe neighbors