Migrations of oxygen vacancy in tungsten oxide (WO3): A density functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2014.04.018 ◽

2014 ◽

Vol 90 ◽

pp. 171-176 ◽

Author(s):

Hung M. Le ◽

Nam H. Vu ◽

Bach-Thang Phan

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Tungsten Oxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of transition metal Fe adsorption on CeO 2 (110) surface in the methane activation and oxygen vacancy formation: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2017.04.028 ◽

2017 ◽

Vol 416 ◽

pp. 547-564 ◽

Author(s):

Dong Tian ◽

Chunhua Zeng ◽

Hua Wang ◽

Xianming Cheng ◽

Yane Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Vacancy ◽

Density Functional ◽

Methane Activation ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Vacancy Formation

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Adsorption of NO on MoO3 (010) surface with different location of terminal oxygen vacancy defects: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2011.11.056 ◽

2012 ◽

Vol 258 (7) ◽

pp. 3163-3167 ◽

Author(s):

Zhifeng Yan ◽

Zhijun Zuo ◽

Xueyong Lv ◽

Zhen Li ◽

Zhe Li ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vacancy Defects

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Synergetic effect of oxygen vacancy and Pd site on the interaction between Pd/Anatase TiO 2 (101) and formaldehyde: A density functional theory study

Catalysis Today ◽

10.1016/j.cattod.2017.06.037 ◽

2017 ◽

Vol 297 ◽

pp. 151-158 ◽

Author(s):

Xuyu Wang ◽

Zebao Rui ◽

Yingqing Zeng ◽

Hongbing Ji ◽

Zheng Du ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Synergetic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

Effect Of Oxygen

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Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta2O5

Japanese Journal of Applied Physics ◽

10.35848/1347-4065/abcc14 ◽

2020 ◽

Vol 59 (12) ◽

pp. 121003

Author(s):

Xinghui Wu ◽

Nana Cui ◽

Qiuhui Zhang ◽

Wenju Wang ◽

Quanzhen Huang ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Vacancy Defect ◽

Density Functional Theory Study ◽

Functional Theory ◽

Defect Diffusion ◽

Diffusion Properties

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Oxygen Vacancy Formation on Rutile TiO2(110) and Its Interaction with Molecular Oxygen: A Theoretical Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp074869g ◽

2007 ◽

Vol 111 (45) ◽

pp. 16941-16945 ◽

Author(s):

Nurbosyn U. Zhanpeisov ◽

Hiroshi Fukumura

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Molecular Oxygen ◽

Density Functional ◽

Theoretical Density ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Rutile Tio2 ◽

Oxygen Vacancy Formation

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Effect of the oxygen vacancy on the ferroelectricity of 90° domain wall structure in PbTiO3: A density functional theory study

Journal of Applied Physics ◽

10.1063/1.5125306 ◽

2019 ◽

Vol 126 (17) ◽

pp. 174107

Author(s):

Xiaoyuan Wang ◽

Tao Xu ◽

Fuzhen Xuan ◽

ChangQing Chen ◽

Takahiro Shimada ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Domain Wall ◽

Density Functional ◽

Wall Structure ◽

Density Functional Theory Study ◽

Functional Theory ◽

Domain Wall Structure

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Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO 3 : a density functional theory study

Chinese Physics B ◽

10.1088/1674-1056/21/4/047201 ◽

2012 ◽

Vol 21 (4) ◽

pp. 047201 ◽

Author(s):

Jie Zhang ◽

Er-Jun Liang ◽

Qiang Sun ◽

Yu Jia

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Vacancy Formation ◽

And Migration ◽

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Oxygen vacancy in N-doped Cu 2 O crystals: A density functional theory study

Chinese Physics B ◽

10.1088/1674-1056/21/8/087301 ◽

2012 ◽

Vol 21 (8) ◽

pp. 087301 ◽

Author(s):

Min Li ◽

Jun-Ying Zhang ◽

Yue Zhang ◽

Tian-Min Wang

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of B-Cation Doping on Oxygen Vacancy Formation and Migration in LaBO3: A Density Functional Theory Study

Journal of the Korean Ceramic Society ◽

10.4191/kcers.2015.52.5.331 ◽

2015 ◽

Vol 52 (5) ◽

pp. 331-337 ◽

Author(s):

Hyunguk Kwon ◽

Jinwoo Park ◽

Byung-Kook Kim ◽

Jeong Woo Han

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Density Functional ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cation Doping ◽

Oxygen Vacancy Formation ◽

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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