Article ; Online: Effects of oxygen adsorption on the corrosion behavior of the Ti(0001) surface: a DFT investigation.
Physical chemistry chemical physics : PCCP
2024 Volume 26, Issue 9, Page(s) 7794–7807
Abstract: 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, ...
Abstract | 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 |
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Language | English |
Publishing date | 2024-02-28 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/d3cp05758e |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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