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

Influence of Ti Vacancy Defects on the Dissolution of O-Adsorbed Ti(0001) Surface: A First-Principles Study

“…Consequently, the surface Ti atoms began to detach from the bulk material (Figure 13c), eventually culminating in the formation of a stable oxide film that exhibited an anticorrosive effect on the surface. The constituents of the oxide film on the Ti surface primarily comprised TiO 2 , Ti 2 O 3 , and TiO [37], among which amorphous TiO 2 predominantly conferred protective properties to the surface [21]. According to the theory of amorphous structure, the potential configurations of the surface atomic structure of amorphous TiO 2 are myriad.…”

“…Four adsorption sites of O atoms are considered in Figure 1b. The average adsorption energy per O atom on the Ti(0001) surface, denoted as E ads , is calculated as follows [26]: GGA-PBE: a = b = 2.92, c = 4.63 [1] c/a = 1.580 [20] a = b = 2.94, c = 4.63 [21] c/a = 1.586 [20] LDA: c/a = 1.580 [22] c/a = 1.594 [23] c/a = 1.588 [22] Work function (eV) 4.431 4.6 ± 0.2 [24] GGA-PBE: 4.48 [25], 4.42 [20] 4.45 [23] LDA: 4.64 [22], 4.75 [23] 3. Results and Discussion 3.1.…”