We studied the interaction of a medium coverage cesiated molybdenum surface with atomic and molecular oxygen by DFT-D method for singlet and triplet electronic spin states. Dispersion forces account up to 15% of the binding energies and provide a correct behaviour of the long-range interaction. No curve crossing was observed and the triplet electronic spin state of O/O2, being the most stable, was then considered and used to build a reactive surface of O2 impinging on top of one sampled Cs surface atom. For the considered approaching geometry, the barrier estimated for molecule dissociation is of 1.3 eV.
Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces
Sanna N;Rutigliano M;Palma A
2021
Abstract
We studied the interaction of a medium coverage cesiated molybdenum surface with atomic and molecular oxygen by DFT-D method for singlet and triplet electronic spin states. Dispersion forces account up to 15% of the binding energies and provide a correct behaviour of the long-range interaction. No curve crossing was observed and the triplet electronic spin state of O/O2, being the most stable, was then considered and used to build a reactive surface of O2 impinging on top of one sampled Cs surface atom. For the considered approaching geometry, the barrier estimated for molecule dissociation is of 1.3 eV.File in questo prodotto:
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