Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces
| Autor: | Nico Sanna, Amedeo Palma, Maria Rutigliano |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Binding energy Cesiated surface General Physics and Astronomy chemistry.chemical_element 02 engineering and technology DFT calculations 010402 general chemistry 01 natural sciences Molecular physics London dispersion force Dissociation (chemistry) Atom Interaction energies Physics::Atomic and Molecular Clusters Molecule Singlet state Physical and Theoretical Chemistry Dispersion energy 021001 nanoscience & nanotechnology 0104 chemical sciences chemistry Molybdenum 0210 nano-technology Dispersion (chemistry) Gas-surface PES |
| Zdroj: | Chemical physics letters 773 (2021): 138603-1–138603-6. doi:10.1016/j.cplett.2021.138603 info:cnr-pdr/source/autori:Sanna N.; Rutigliano M.; Palma A./titolo:Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces/doi:10.1016%2Fj.cplett.2021.138603/rivista:Chemical physics letters (Print)/anno:2021/pagina_da:138603-1/pagina_a:138603-6/intervallo_pagine:138603-1–138603-6/volume:773 |
| ISSN: | 0009-2614 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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