Ab initio DFT Study on Surface Reaction Mechanisms of Acetyl Acetone on Ni and NiO Surfaces

Abstract

In order to elucidate chemical reaction mechanisms on Ni and NiO surfaces, we calculated ab initio DFT potential energy surfaces of reactions between acetyl acetone and the Ni or NiO surfaces. The results of the ab initio DFT calculation suggested that oxygen atom(s) of deprotonated acetyl acetone strongly interact(s) with a positively charged Ni atom on the NiO surface and thus form a precursor of a highly volatile metal complex.