DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces

► Sb(III) and Sb(V) surface complexes are modeled using density functional theory. ► Several Sb distal coordinations at varying surface sites are modeled. ► Hematite is predicted to be more reactive towards Sb than isostructural alumina. ► DFT reaction energies predict that surfaces promote Sb oxidation. ► Several Sb surface complexes are predicted as potential reaction intermediates.