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

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