The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2015.06.059 ◽

2015 ◽

Vol 353 ◽

pp. 150-157 ◽

Cited By ~ 27

Author(s):

Riguang Zhang ◽

Zhixue Liu ◽

Lixia Ling ◽

Baojun Wang

Keyword(s):

Surface Structure ◽

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Ethanol Adsorption ◽

Dissociation Step

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The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study

RSC Advances ◽

10.1039/c9ra06665a ◽

2020 ◽

Vol 10 (4) ◽

pp. 2104-2112

Author(s):

Qiaoqiao Qin ◽

Haichuan Qin ◽

Kai Li ◽

Ruolan Tan ◽

Xiangyang Liu ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Degradation Mechanism ◽

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Functional Theory ◽

Adsorption Characteristics

The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT).

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A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Applied Surface Science ◽

10.1016/j.apsusc.2011.11.085 ◽

2012 ◽

Vol 258 (7) ◽

pp. 3298-3301 ◽

Cited By ~ 35

Author(s):

Raina Wanbayor ◽

Vithaya Ruangpornvisuti

Keyword(s):

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Adsorption Of Co ◽

Periodic Dft ◽

Supported Pd

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DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2015.01.035 ◽

2015 ◽

Vol 170-171 ◽

pp. 135-143 ◽

Cited By ~ 35

Author(s):

Hisayoshi Kobayashi ◽

Shinya Higashimoto

Keyword(s):

Visible Light ◽

Benzyl Alcohol ◽

Catalytic Oxidation ◽

Visible Light Irradiation ◽

Reaction Mechanisms ◽

Anatase Tio2 ◽

Light Irradiation ◽

Dft Study ◽

Hydroxyl Groups

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Photoinduced Superhydrophilicity of Anatase TiO2 Surface Uncovered by First-Principles Molecular Dynamics

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c02219 ◽

2020 ◽

Vol 11 (18) ◽

pp. 7590-7594 ◽

Cited By ~ 1

Author(s):

Fengshuang Han ◽

Liya Zhu ◽

Zhenxiong Huang ◽

Zhaohui Zhou

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Anatase Tio2 ◽

Tio2 Surface ◽

First Principles Molecular Dynamics

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DFT study of ethanol adsorption on CaO(0 0 1) surface

Applied Surface Science ◽

10.1016/j.apsusc.2019.144254 ◽

2020 ◽

Vol 500 ◽

pp. 144254 ◽

Cited By ~ 2

Author(s):

V. Orazi ◽

A. Juan ◽

E.A. González ◽

Jorge M. Marchetti ◽

P.V. Jasen

Keyword(s):

Dft Study ◽

Ethanol Adsorption

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Proton-induced accelerated decay of the fungicide, vinclozolin, on TiO2 surface under solar irradiation: Experimental and DFT study

Journal of Environmental Science and Health Part B ◽

10.1080/03601234.2017.1410406 ◽

2017 ◽

Vol 53 (4) ◽

pp. 222-228 ◽

Cited By ~ 1

Author(s):

Ivan Osipov ◽

Mikhail Y. Gorbachev ◽

Natalia N. Gorinchoy

Keyword(s):

Dft Study ◽

Solar Irradiation ◽

Tio2 Surface

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Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.06.002 ◽

2017 ◽

Vol 76 ◽

pp. 551-561 ◽

Cited By ~ 17

Author(s):

Pongthep Prajongtat ◽

Songwut Suramitr ◽

Somkiat Nokbin ◽

Koichi Nakajima ◽

Koichiro Mitsuke ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Azo Dye ◽

Density Functional ◽

Anatase Tio2 ◽

Dye Sensitized Solar Cell ◽

Tio2 Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitized

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DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

The Journal of Physical Chemistry C ◽

10.1021/jp501757f ◽

2014 ◽

Vol 118 (18) ◽

pp. 9677-9689 ◽

Cited By ~ 34

Author(s):

Anderson R. Albuquerque ◽

Albert Bruix ◽

Iêda M. G. dos Santos ◽

Julio R. Sambrano ◽

Francesc Illas

Keyword(s):

Oxygen Vacancy ◽

Anatase Tio2 ◽

Dft Study ◽

Vacancy Formation ◽

Oxygen Vacancy Formation

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Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

The Journal of Physical Chemistry C ◽

10.1021/jp510468f ◽

2014 ◽

Vol 119 (20) ◽

pp. 10856-10868 ◽

Cited By ~ 45

Author(s):

Hsin-Yi Tiffany Chen ◽

Sergio Tosoni ◽

Gianfranco Pacchioni

Keyword(s):

Anatase Tio2 ◽

Dft Study ◽

Tetragonal Zro2

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A computational study on the adsorption and ring cleavage of para-chlorophenol on anatase TiO2 surface

Surface Science ◽

10.1016/j.susc.2009.01.001 ◽

2009 ◽

Vol 603 (4) ◽

pp. 664-669 ◽

Cited By ~ 22

Author(s):

Hilal S. Wahab ◽

Thomas Bredow ◽

Salah M. Aliwi

Keyword(s):

Computational Study ◽

Anatase Tio2 ◽

Ring Cleavage ◽

Tio2 Surface

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The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study

A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation

Photoinduced Superhydrophilicity of Anatase TiO2 Surface Uncovered by First-Principles Molecular Dynamics

DFT study of ethanol adsorption on CaO(0 0 1) surface

Proton-induced accelerated decay of the fungicide, vinclozolin, on TiO2 surface under solar irradiation: Experimental and DFT study

Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

A computational study on the adsorption and ring cleavage of para-chlorophenol on anatase TiO2 surface

DFT study of ethanol adsorption on CaO(0 0 1) surface