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

The electrochemical corrosion of Ti surfaces is significantly affected by O adsorption, yet the underlying mechanisms remain unexplored. Herein, density functional theory calculations are employed to examine the adsorption energies, structural properties, electronic structures, and thermodynamic sta...

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Published in:Physical chemistry chemical physics : PCCP 2024-02, Vol.26 (9), p.7794-787
Main Authors: Wang, Xiaoting, Xie, Dong, Liu, Huaiyuan, Li, Yantao, Jing, Fengjuan, Leng, Yongxiang
Format: Article
Language:English
Subjects:
Adsorption
Corrosion
Corrosion effects
Corrosion mechanisms
Corrosion potential
Corrosion rate
Density functional theory
Dissolution
Electrochemical corrosion
Free energy
Heat of formation
Oxidation
Passivity
Structural stability
Surface chemistry
Thermodynamics
Titanium
Titanium dioxide
Work functions
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Summary:The electrochemical corrosion of Ti surfaces is significantly affected by O adsorption, yet the underlying mechanisms remain unexplored. Herein, density functional theory calculations are employed to examine the adsorption energies, structural properties, electronic structures, and thermodynamic stability of atomic O on Ti(0001) surfaces during initial oxidation. Additionally, the impact of O adsorption on Ti dissolution is assessed by introducing a Ti vacancy on the Ti(0001) surface. The passivation of the Ti(0001) surface is predominantly ascribed to the robust adsorption of O atoms. The thermodynamic results reveal that bulk TiO 2 easily forms at 300 K, which explains the spontaneous passivation of the Ti(0001) surface. The formation of an O monolayer on the Ti(0001) surface increases the work function ( Φ ), positively shifting the equilibrium potential and reducing the corrosion rate. The surface vacancy formation energy of Ti on the Ti(0001)/O surface surpasses that on the clean surface. The electrode potential shift for a Ti atom dissolving from the Ti(0001)/O surface is positive, indicating that oxidation impedes the formation of Ti vacancies, rendering Ti atoms less soluble. This study enhances our comprehension of the corrosion mechanism in Ti metal. The interaction between O and α-Ti was studied by analyzing the adsorption energy, electronic structure and thermodynamic stability. The effect of adsorbed O on the Ti corrosion was explained from the perspective of electrochemical potential.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp05758e