In a world increasingly facing new challenges at the forefront of plasma scientific research and technological innovation, CNR and ISTP pledge progress and achieve an impact in the integration of research into societal practices and policy

Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces

Sanna N.; Rutigliano M.; Palma A.

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.

ID 453182
DOI 10.1016/j.cplett.2021.138603
TIPOLOGIA Journal Article
ULTIMO AGGIORNAMENTO 2022-02-10 16:10:54.000