Photoemission studies of water dissociation on rutile TiO2 (110): Aspects on experimental procedures and the influence of steps

The tensile strain along [11̄0] on the reduced TiO2(110) surface can greatly promote the dissociation of water, the compressive strain along [001] and [11̄0] can change the dissociation mechanisms.

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Interpretation of Pre-Edge Fine Structures (PEFS) of K Edge of Titanium in Rutile TiO2

Journal de Physique IV (Proceedings) ◽

10.1051/jp4/1997169 ◽

1997 ◽

Vol 7 (C2) ◽

pp. C2-217-C2-218

Author(s):

Y. Aïfa ◽

B. Poumellec ◽

V. Jeanne-Rose ◽

R. Cortes ◽

R. V. Vedrinskii ◽

...

Keyword(s):

Rutile Tio2 ◽

Fine Structures

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

10.26434/chemrxiv.7076816.v1 ◽

2018 ◽

Author(s):

Kyle Reeves ◽

Damien Dambournet ◽

Christel Laberty-Robert ◽

Rodolphe Vuilleumier ◽

Mathieu Salanne

Keyword(s):

Density Of States ◽

Density Functional ◽

Water Dissociation ◽

Water Molecules ◽

Chemical Doping ◽

Charge Balance ◽

Functional Theory ◽

Adsorption Of Water ◽

Properties Of Materials ◽

Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO2 with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

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A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

10.26434/chemrxiv.7076816 ◽

2018 ◽

Author(s):

Kyle Reeves ◽

Damien Dambournet ◽

Christel Laberty-Robert ◽

Rodolphe Vuilleumier ◽

Mathieu Salanne

Keyword(s):

Density Of States ◽

Density Functional ◽

Water Dissociation ◽

Water Molecules ◽

Chemical Doping ◽

Charge Balance ◽

Functional Theory ◽

Adsorption Of Water ◽

Properties Of Materials ◽

Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO2 with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

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Wavelength-Dependent Water Oxidation on Rutile TiO2(110)

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c03726 ◽

2021 ◽

Vol 12 (3) ◽

pp. 1066-1072

Author(s):

Chenbiao Xu ◽

Fei Xu ◽

Xiao Chen ◽

Zhenxing Li ◽

Zhiwen Luan ◽

...

Keyword(s):

Water Oxidation ◽

Rutile Tio2

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Conversion of Methanol on Rutile TiO2 (110) and Tungsten Oxide Clusters: 2. The Role of Defects and Electron Transfer in Bifunctional Oxidic Photocatalysts

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01176f ◽

2021 ◽

Author(s):

Lars Mohrhusen ◽

Jessica Kräuter ◽

Katharina Al-Shamery

Keyword(s):

Electron Transfer ◽

Transition Metal ◽

Metal Oxide ◽

Tungsten Oxide ◽

Organic Compounds ◽

Uv Irradiation ◽

Organic P ◽

Rutile Tio2 ◽

Metal Oxide Surfaces

The photochemical conversion of organic compounds on tailored transition metal oxide surfaces by (UV) irradiation has found wide applications ranging from the production of chemicals to the degradation of organic...

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Hydrogenated Anatase and Rutile TiO2 for Sodium-Ion Battery Anodes

ACS Applied Energy Materials ◽

10.1021/acsaem.1c00571 ◽

2021 ◽

Author(s):

Jagabandhu Patra ◽

Shu-Chi Wu ◽

Ing-Chi Leu ◽

Chun-Chen Yang ◽

Rajendra S. Dhaka ◽

...

Keyword(s):

Sodium Ion ◽

Sodium Ion Battery ◽

Rutile Tio2

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Conversion of Methanol on Rutile TiO2 (110) and Tungsten Oxide Clusters: 1. Population of Defect-Dependent Thermal Reaction Pathways

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01175h ◽

2021 ◽

Author(s):

Lars Mohrhusen ◽

Katharina Al-Shamery

Keyword(s):

Tungsten Oxide ◽

Single Crystals ◽

Model System ◽

Thermal Reaction ◽

Reaction Pathways ◽

Bifunctional Catalysts ◽

Rutile Tio2 ◽

Reaction Routes ◽

And Tungsten

Tungsten oxide clusters deposited on rutile TiO2 (110) single crystals were used as a model system for heterogenous oxide-oxide bifunctional catalysts. The population of different thermal reaction routes in methanol...

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