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

Jin, Fan; Zhao, Zhichao

doi:10.1039/d2ra05058g

Cited by 3 publications

(2 citation statements)

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“…Compared with other surfaces, the A-TiO 2 (001) surface has stronger photocatalytic activity. 15 Inspired by experimental literature, 16…”

Section: ■ Introductionmentioning

confidence: 99%

“…Moreover, accurately controlling the V o state in experiments is challenging. Compared with other surfaces, the A-TiO 2 (001) surface has stronger photocatalytic activity . Inspired by experimental literature, this study synthesized Co 3 O 4 NPs (L–CO) with an ultrasmall size (about 2.1 nm) and abundant O vacancies through the combination of physical laser fragmentation and chemical oxidation reaction, thus effectively solving the long-term contradiction between small size and V o .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Wang,

Hou,

Guo

2024

ACS Sustainable Chem. Eng.

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“…Compared with other surfaces, the A-TiO 2 (001) surface has stronger photocatalytic activity. 15 Inspired by experimental literature, 16…”

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Wang,

Hou,

Guo

2024

ACS Sustainable Chem. Eng.

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Effects of oxygen vacancies in different valence states on the electronic structure and photoelectric properties of 2D-TiO2(001): N under biaxial strain

Wang,

Hou

2024

International Journal of Hydrogen Energy

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Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO2(001)-(1 × 4) surface

Ma,

Shi,

Cheng

et al. 2024

Nat Commun

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Transition metal oxides (TMOs) exhibit fascinating physicochemical properties, which originate from the diverse coordination structures between the transition metal and oxygen atoms. Accurate determination of such structure-property relationships of TMOs requires to correlate structural and electronic properties by capturing the global parameters with high resolution in energy, real, and momentum spaces, but it is still challenging. Herein, we report the determination of characteristic electronic structures from diverse coordination environments on the prototypical anatase-TiO2(001) with (1 × 4) reconstruction, using high-resolution angle-resolved photoemission spectroscopy and scanning tunneling microscopy/atomic force microscopy, in combination with density functional theory calculation. We unveil that the shifted positions of O 2s and 2p levels and the gap-state Ti 3p levels can sensitively characterize the O and Ti coordination environments in the (1 × 4) reconstructed surface, which show distinguishable features from those in bulk. Our findings provide a paradigm to interrogate the intricate reconstruction-relevant properties in many other TMO surfaces.

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

Abstract: The unreconstructed (001) surface seems to have superior reactivity than the reconstructed shapes.

Cited by 3 publications

References 40 publications

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Effects of oxygen vacancies in different valence states on the electronic structure and photoelectric properties of 2D-TiO2(001): N under biaxial strain

Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO2(001)-(1 × 4) surface

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

Abstract: The unreconstructed (001) surface seems to have superior reactivity than the reconstructed shapes.

Cited by 3 publications

References 40 publications

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO2:N (001) System

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO2:N (001) System

Effects of oxygen vacancies in different valence states on the electronic structure and photoelectric properties of 2D-TiO2(001): N under biaxial strain

Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO2(001)-(1 × 4) surface

Contact Info

Product

Resources

About

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System