Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1Â 1Â 0) surface

► Adsorption and dissociation of the cis and trans azobenzene on the TiO2(1 1 0) was studied by DFT. ► Contrary to the gas phase case, the cis isomer is the most stable form on the rutile surface. ► The surface reduces the endothermic character of the reaction facilitating the NN bond cleavage. ► Van der Waals interactions proved to be an important component of the interaction energy.