IrO 2 is a key material for photocatalytic applications as water oxidation catalyst. Despite its increasing interest, little is known about its molecular structure and reactivity. In this study, the surface properties of stoichiometric rutile IrO 2 are investigated by means of periodic density functional theory (DFT), including the structural, energetic, electronic properties and chemical reactivity towards catechol, a probe molecule mimicking photocatalytic linkers. Our results show that the (110)-IrO 2 rutile termination is the most stable, and we discuss the role of the number and type of surface sites in the relative stability compared with (100), (001) and (101) terminations. Regarding the reactivity of the surfaces with catechol, our results show that the molecule dissociates and binds in bidentate, chelate and monodentate modes.Interestingly, we find the chelated mode selectively favored over the (001)