Studies on the reaction pathway of arsenate adsorption at water-TiO2 interfaces using density functional theory

► Transition states and intermediate species of arsenate adsorption on TiO2 surfaces. ► The interrelation between different adsorption complexes was revealed. ► The BB adsorption state evolved from a MM metastable-equilibrium adsorption state. ► This two-step adsorption process provided an interpretation of the C0 effect.