Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations

Bo Wen; Wen-Jin Yin; Annabella Selloni; Li-Min Liu

doi:10.1021/acs.jpclett.8b02286

Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.8b02286 ◽

2018 ◽

Vol 9 (18) ◽

pp. 5281-5287 ◽

Cited By ~ 16

Author(s):

Bo Wen ◽

Wen-Jin Yin ◽

Annabella Selloni ◽

Li-Min Liu

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Rutile Tio2

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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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Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

Journal of Physics Conference Series ◽

10.1088/1742-6596/190/1/012107 ◽

2009 ◽

Vol 190 ◽

pp. 012107 ◽

Cited By ~ 1

Author(s):

Qinghua Liu ◽

Yong Jiang ◽

Wensheng Yan ◽

Zhihu Sun ◽

Zhiyun Pan ◽

...

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

Co Doped

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Magnetic properties of rutile TiO2-1/6 from first-principles calculations

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201004262 ◽

2010 ◽

Vol 4 (8-9) ◽

pp. 236-238 ◽

Cited By ~ 3

Author(s):

Guang-bing Han ◽

Shu-jun Hu ◽

Shi-shen Yan ◽

Shi-shou Kang ◽

Liang-mo Mei

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2

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First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfaces

The Journal of Chemical Physics ◽

10.1063/1.2768951 ◽

2007 ◽

Vol 127 (10) ◽

pp. 104709 ◽

Cited By ~ 27

Author(s):

Seiji Kajita ◽

Taketoshi Minato ◽

Hiroyuki S. Kato ◽

Maki Kawai ◽

Takashi Nakayama

Keyword(s):

First Principles ◽

Hydrogen Diffusion ◽

First Principles Calculations ◽

Rutile Tio2

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Effects of Nitrogen/Fluorine Codoping on Photocatalytic Rutile TiO2 Crystal Studied by First-Principles Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c03262 ◽

2021 ◽

Vol 60 (4) ◽

pp. 2381-2389

Author(s):

Akinobu Miyoshi ◽

Akihide Kuwabara ◽

Kazuhiko Maeda

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Rutile Tio2

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The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations

The Journal of Chemical Physics ◽

10.1063/1.2136158 ◽

2006 ◽

Vol 124 (2) ◽

pp. 024708 ◽

Cited By ~ 76

Author(s):

K. J. Hameeuw ◽

G. Cantele ◽

D. Ninno ◽

F. Trani ◽

G. Iadonisi

Keyword(s):

Structural Properties ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2

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First principles calculations of electronic and optical properties of Mo-doped rutile TiO2

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2010.07.195 ◽

2010 ◽

Vol 507 (1) ◽

pp. 33-37 ◽

Cited By ~ 42

Author(s):

Xiaohui Yu ◽

Changsheng Li ◽

Yun Ling ◽

Ting-Ao Tang ◽

Qiong Wu ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

Electronic And Optical Properties

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CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b00798 ◽

2015 ◽

Vol 6 (13) ◽

pp. 2538-2545 ◽

Cited By ~ 37

Author(s):

Wen-Jin Yin ◽

Matthias Krack ◽

Bo Wen ◽

Shang-Yi Ma ◽

Li-Min Liu

Keyword(s):

Co2 Capture ◽

First Principles ◽

Water Environment ◽

First Principles Calculations ◽

Rutile Tio2

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Defect Chemistry of Rutile TiO2 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp304146e ◽

2013 ◽

Vol 117 (11) ◽

pp. 5919-5930 ◽

Cited By ~ 34

Author(s):

Tor S. Bjørheim ◽

Akihide Kuwabara ◽

Truls Norby

Keyword(s):

First Principles ◽

Defect Chemistry ◽

First Principles Calculations ◽

Rutile Tio2

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Influence of strain on water adsorption and dissociation on rutile TiO2(110) surface

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01106c ◽

2016 ◽

Vol 18 (22) ◽

pp. 14833-14839 ◽

Cited By ~ 14

Author(s):

Long Yang ◽

Da-Jun Shu ◽

Shao-Chun Li ◽

Mu Wang

Keyword(s):

First Principles ◽

Water Adsorption ◽

Applied Strain ◽

First Principles Calculations ◽

Rutile Tio2 ◽

Adsorption And Dissociation

The influence of externally applied strain on water adsorption and dissociation on a defect-free rutile TiO2(110) surface is studied by using first-principles calculations.

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