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

被引:1
作者
Wang, Xiaoting [1 ]
Xie, Dong [1 ]
Jing, Fengjuan [2 ]
Ma, Donglin [3 ]
Leng, Yongxiang [2 ]
机构
[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Peoples R China
[2] Southwest Jiaotong Univ, Coll Med, Sichuan Prov Int Sci & Technol Cooperat Base Funct, Chengdu 610031, Peoples R China
[3] Chengdu Normal Univ, Coll Phys & Engn, Chengdu 611130, Peoples R China
关键词
alpha-Ti; first-principles calculations; Ti vacancy defect; oxygen adsorption; electrochemical dissolution potentials; OXYGEN; ADSORPTION; TITANIUM; ALLOYS; TRENDS; DFT;
D O I
10.3390/met14050573
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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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页数:16
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