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.
Related products
-
Plasma physics and controlled fusion (Online) 63 (8), pp. 085006-1 - 085006-10 Year: 2021 DOI: 10.1088/1361-6587/ac0163
Vibrational excitation and dissociation of deuterium molecule by electron impact
Laporta V.; Agnello R.; Fubiani G.; Furno I.; Hill C.; Reiter D.; Taccogna F.
-
Astronomy & astrophysics (Print) 653 pp. A156-1 - A156-16 Year: 2021 DOI: 10.1051/0004-6361/202140279
Bridging hybrid- and full-kinetic models with Landau-fluid electrons I. 2D magnetic reconnection
Finelli F.; Cerri S.S.; Califano F.; Pucci F.; Laveder D.; Lapenta G.; Passot T.
-
Trends in Environmental Analytical Chemistry 30 pp. e00121-1 - e00121-12 Year: 2021 DOI: 10.1016/j.teac.2021.e00121
Laser-Induced Breakdown Spectroscopy applied to environmental systems and their potential contaminants. An overview of advances achieved in the last few years
Goncalves D.A.; Senesi G.S.; Nicolodelli G.
English
Italiano 