The adsorption of halogen molecules on Ti (110) surface

Adsorption Mechanisms of Alkali Metal, Alkaline Earth Metal, and Halogen Atoms on Van der Waals Materials

“…This is consistent with our conclusions that the binding between the electron donors and the substrates with higher electron affinity is stronger. Chauke et al found that the halogen atoms with a smaller atomic radius have larger charge transfer and stronger binding when they are absorbed on the Ti surface, which is consistent with our results. Mentus et al calculated the adsorption of halogen atoms on the surfaces of Pt, Pd, Au, and Cu .…”

Molecular Insights into the Stability of Titanium in Electrolytes Containing Chlorine and Fluorine Ions

“…In this work, key parameters to describe the Cl – /F – adsorption structures on a monolayer and stabilized titanium passive films were investigated, including adsorption energy, work function, and projected density of state (PDOS). The adsorption energy ( E ad ) was obtained from the energies of the bare surface model ( E slab ), the halogen ion ( E X ), and the halogen ions adsorbed on the surface ( E X+slab ): , E ad = E normalX + slab − E X − E slab …”

Effects of oxygen adsorption on the corrosion behavior of the Ti(0001) surface: a DFT investigation

“…According to the experimental results, 7 the final stable oxide on the Ti surface is mainly TiO 2 (rutile). Therefore, we selected the most stable surface of TiO 2 (110) 66 and calculated the vacancy formation energy of a Ti atom on this surface. Fig.…”