First-Principles Study of F and H Adsorption on Corrosion Resistance of Titanium Bipolar Plates

Xie, Tian; Yang, Yintang; Wang, Jingya; Ying, Tiejin; Xu, Zhutian; Zeng, Xiaoqin

doi:10.1007/s11661-023-07120-x

Cited by 3 publications

(1 citation statement)

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“…A strong affinity between titanium (Ti) and oxygen (O) atoms facilitates the formation of an oxide film, thereby enhancing corrosion resistance and mitigating Ti dissolution. Oxygen adsorption facilitates instant repair of any damaged oxide film; conversely, the degradation of the oxide film can lead to Ti corrosion under anaerobic conditions [8]. In environments with acidic conditions, such as the oral cavity where titanium is often used as a dental implant, the presence of fluoride in toothpaste can lead to the generation of hydrofluoric acid (HF), which, at certain concentrations, can corrode the oxide film protecting the implant, resulting in corrosion [9].…”

Section: Introductionmentioning

confidence: 99%

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

Wang,

Xie,

Jing

et al. 2024

Metals

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To investigate the dissolution mechanism of Ti metal, ab initio calculations were conducted to observe the impact of Ti vacancy defects on the O-adsorbed Ti(0001) surface, focusing on the formation energies of Ti vacancy, geometric structures, and electronic structures. The surface structures subsequent to Ti dissolution were simulated by introducing a Ti cavity on both clean and O-adsorbed Ti(0001) surfaces. Our findings indicated that Ti vacancy formation energies and electrochemical dissolution potential on the O-adsorbed Ti(0001) surface surpassed those on the clean surface, and they increased with increasing O coverage. This suggested that O adsorption inhibited Ti dissolution and enhanced O atom interaction with the Ti surface as O coverage increased. Furthermore, at higher O coverage, Ti vacancies contributed to the strengthening of Ti-O bonds on the O-adsorbed Ti(0001) surface, indicating that Ti dissolution aided in stabilizing the Ti surface. The formation of Ti vacancies brought the atomic ratio of Ti to O on the Ti surface closer to that of TiO2, potentially explaining the increased stability of the structure with Ti vacancies.

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Section: Introductionmentioning

confidence: 99%