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

2014 ◽  
Vol 303 ◽  
pp. 245-249 ◽  
Author(s):  
Lars Erik Walle ◽  
Davide Ragazzon ◽  
Anne Borg ◽  
Per Uvdal ◽  
Anders Sandell
Keyword(s):  
Water Dissociation ◽  
Rutile Tio2

Competing water dissociation channels on rutile TiO2(110)

2014 ◽  
Vol 621 ◽  
pp. 77-81 ◽  
Author(s):  
L.E. Walle ◽  
D. Ragazzon ◽  
A. Borg ◽  
P. Uvdal ◽  
A. Sandell
Keyword(s):  
Water Dissociation ◽  
Rutile Tio2

scholarly journals The effect of strain on water dissociation on reduced rutile TiO2(110) surface

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8485-8490
Author(s):  
Zhi-Wen Wang ◽  
Wei-Guang Chen ◽  
Da Teng ◽  
Jie Zhang ◽  
An-Ming Li ◽  
...  
Keyword(s):  
Tensile Strain ◽  
Compressive Strain ◽  
Water Dissociation ◽  
Rutile Tio2 ◽  
Dissociation Mechanisms

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.

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

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

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

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

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

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 TiO<sub>2</sub> 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<br>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<br>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<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

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

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 TiO<sub>2</sub> 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<br>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<br>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<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

Wavelength-Dependent Water Oxidation on Rutile TiO2(110)

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

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

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...

Hydrogenated Anatase and Rutile TiO2 for Sodium-Ion Battery Anodes

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

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

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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