Adsorption and Dissociation of Ni(acac)2on Iron by Ab Initio Calculations

Among metal β-diketonates, nickel acetylacetonate (Ni(acac)2) has been widely employed as a precursor for many chemical structures, due to its catalytic properties. Here, we investigate, by means of density functional theory (DFT) calculations, the adsorption and dissociation of this complex: after an evaluation of the structural and electronic properties of Ni(acac)2, a comparison between different dissociation patterns reveals that the most favorable pattern for the complex adsorbed on iron is different from the one suggested by considering the strength of the bonds in the isolated complex and an attempt to generalize this dissociation model is made in this work. Moreover, the most favorable adsorption configurations turned out to be a long bridge positioning of the nickel atom along with an on top positioning of the oxygen atoms of Ni(acac)2, while a short bridge positioning is the most favorable for the central metallic unit alone.