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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry