Hydrogenation Mechanism of 2-Ethylanthraquinone on Pd Catalyst Based on Density Functional Theory

The adsorption behavior of 2-cthylanthraquinone (eAQ) and H? on Pd(lll) catalyst were studied by density functional theory. The results show that eAQ is absorbed on the Pd(lll) surface in parallel, and partial electrons have been transferred from Pd (111) to eAQ; dissociative adsorption of H2 occurs on Pd(lll) surface, with only a small energy barrier, indicating that Pd has a strong ability to promote H2 dissociation. On this basis, based on the analyzing electronic structural properties of the Fukui(O) index and frontier orbitals of eAQ, the paper investigates the eAQ hydrogenation mechanism, and proposes two possible reaction paths for 2-ethylanthrahydroquinonc (cAQH2) generation from eAQ: Path 1 is where the H radical first attacks the carbonyl O atom near the ethyl group, while Path 2 is where the H radical first attacks the carbonyl () atom far from the ethyl group. It can be concluded that the high selectivity of anthraquinone hydrogenation on Pd catalyst is related to the electronic structure of eAQ and the energy barrier of by-products formation is much higher than that of the main reactions. © 2024 Editorial Office of Acta Petrolei Sinica. All rights reserved.