Adsorption-desorption of F2 diatomic molecule on Ti (100) surface at different coverages

نویسندگان

چکیده

Fluorine molecules and ions are used as an etchant for metal surface processing. The presence of fluorine significantly influences the electrochemical behaviour on a surface, which has major relevance etching, corrosion, electro-catalysis galvanic deposition processes. Although play important role in studies remain limited unclear, especially at atomistic scale. In this work, density functional theory is to investigate structural electronic properties F2 diatomic molecule adsorption Ti (100) different coverages. Results revealed dissociative mechanism surface. Adsorption energy analysis denotes exothermic process. Moreover, increasing coverage resulted formation TiF4 Ti2F6 addition, calculated heat was found be more favourable than species. Calculated desorption energies 11.73 eV/atom 9.04 eV/atom, suggesting non-spontaneous.

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ژورنال

عنوان ژورنال: South African Journal of Science and Technology

سال: 2022

ISSN: ['2222-4173', '0254-3486']

DOI: https://doi.org/10.36303/satnt.2021cosaami.38