Atomic-scale de-passivation mechanisms of anatase TiO2 induced by corrosive halides based on density-functional theory

Liu, Min; Huang, Feifei; Lai, Zhaogui; Chen, Shuhui; Li, Jinlong; Wang, Yongxin; Fan, Lin; Ma, Li; Jin, Ying

doi:10.1016/j.apsusc.2023.156859

Applied Surface Science

2023

DOI: 10.1016/j.apsusc.2023.156859

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Atomic-scale de-passivation mechanisms of anatase TiO2 induced by corrosive halides based on density-functional theory

Min Liu

Feifei Huang

Zhaogui Lai

et al.

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Cited by 4 publications

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Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

He,

Liu,

Zhou

et al. 2024

Surf. Sci. Tech.

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Protective nitride coatings are widely used in various industrial fields due to their exceptional mechanical, structural, and chemical stabilities under various harsh environments. Many nitride coatings have the inherent barrier function against the attack of environmental agents, making them splendid materials for, e.g., hydrogen permeation barriers, high-temperature-environment barriers, and tribocorrosion coatings. However, the long-term contact with aggressive environments may still result in the degradation of these coatings, where many processes occuring on various atomistic microstructures (e.g., surfaces, vacancies, grain boundaries, and coating/substrate interfaces) usually play the key roles. Here, we make a timely review on the microscopic mechanisms associated with the interactions between various microstructural entities and environmental agents, for which the first-principles calculations will be powerful in quantitatively revealing the essential interatomic bondings and thermodynamic/kinetic trends therein. Many successful application cases and possible future directions of first-principles calculations for these three kinds of nitride coatings are discussed here, which can shed much light on more optimization ways towards superior and durable nitride coatings through precise chemical tuning and structural design in the future.

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Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

He,

Liu,

Zhou

et al. 2024

Surf. Sci. Tech.

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Understanding atomic interaction between cuprous oxide film and aggressive chloride solution

Fu,

Zhang,

Guo

et al. 2024

Corrosion Science

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First-principles analysis of the stability and hydrogen adsorption properties of the α-Ti/α2-Ti3Al interface towards clarified hydrogen embrittlement mechanism of titanium alloys

Chen,

Liu,

Leygraf

et al. 2024

International Journal of Hydrogen Energy

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Atomic-scale de-passivation mechanisms of anatase TiO2 induced by corrosive halides based on density-functional theory

Cited by 4 publications

References 66 publications

Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

Understanding atomic interaction between cuprous oxide film and aggressive chloride solution

First-principles analysis of the stability and hydrogen adsorption properties of the α-Ti/α2-Ti3Al interface towards clarified hydrogen embrittlement mechanism of titanium alloys

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