On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations

Electronic structure of the palladium monoxide and its interaction with a methane molecule has been investigated by means of density functional theory. The two triplets, ³∏ and ³∑^-, lie very close in energy, with the indication at the ³∏ ground state of the oxide. A methane molecule interacts with the open shell PdO and forms two stable adsorption complexes: in collinear on palladium and bridging conformations. The scission of the C-H bond in adsorbed methane requires moderate activation energy of 24.5 kcal/mol and the dissociation product is very stable, however, the singlet-triplet crossing occurs at the transition state.