4.6 Article

Reactivity of anatase (001) surface from first-principles many-body Green's function theory

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Summary: The anatase TiO2 (001) surface, known for its excellent performance, undergoes reconstruction to a (1 x 4)-(001) surface due to its high reactivity, potentially altering its properties. Recent advances in surface science have elucidated the intrinsic physical and chemical properties of this surface. Studying the structure, formation mechanism, stability, and surface chemistry of the reconstructed TiO2 (001) surface is crucial for understanding its behavior.

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