Adsorption and diffusion of oxygen atom on UN2(100) surface and subsurface: a density functional theory study (DFT and DFT + U)

T. Zergoug; S. E. H. Abaidia; A. Nedjar; M. Y. Mokeddem

doi:10.1007/s40097-014-0130-1

Adsorption and diffusion of oxygen atom on UN2(100) surface and subsurface: a density functional theory study (DFT and DFT + U)

Journal of Nanostructure in Chemistry ◽

10.1007/s40097-014-0130-1 ◽

2014 ◽

Vol 4 (4) ◽

pp. 143-151 ◽

Cited By ~ 4

Author(s):

T. Zergoug ◽

S. E. H. Abaidia ◽

A. Nedjar ◽

M. Y. Mokeddem

Keyword(s):

Density Functional Theory ◽

Oxygen Atom ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion

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Adsorption and diffusion of Pb(II) on the kaolinite(001) surface: A density-functional theory study

Applied Clay Science ◽

10.1016/j.clay.2013.08.045 ◽

2013 ◽

Vol 85 ◽

pp. 74-79 ◽

Cited By ~ 11

Author(s):

Man-Chao He ◽

Jian Zhao ◽

Shuang-Xi Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion

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A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23755e ◽

2012 ◽

Vol 14 (11) ◽

pp. 3741 ◽

Cited By ~ 42

Author(s):

Bo Yang ◽

Xiao-Ming Cao ◽

Xue-Qing Gong ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Dissociation ◽

And Diffusion

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Intercalation processes and diffusion paths of lithium ions in spinel-type structuredLi1+xTi2O4: Density functional theory study

Physical Review B ◽

10.1103/physrevb.77.085112 ◽

2008 ◽

Vol 77 (8) ◽

Cited By ~ 16

Author(s):

M. Anicete-Santos ◽

L. Gracia ◽

A. Beltrán ◽

J. Andrés ◽

J. A. Varela ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Lithium Ions ◽

Spinel Type ◽

Functional Theory ◽

Diffusion Paths ◽

And Diffusion

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The Interaction Between an Oxygen Atom and C70(D5h): A Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2011.1974 ◽

2011 ◽

Vol 8 (12) ◽

pp. 2429-2433 ◽

Cited By ~ 2

Author(s):

Ce Hao ◽

Lijuan Guo ◽

Peng Jin ◽

Shenmin Li ◽

Weihong Mi ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Atom ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Oxygen-Atom Insertion into Metal–Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C–O Bond Formation

Inorganic Chemistry ◽

10.1021/ic402759w ◽

2014 ◽

Vol 53 (6) ◽

pp. 2968-2975 ◽

Cited By ~ 10

Author(s):

Daniel B. Pardue ◽

Jiajun Mei ◽

Thomas R. Cundari ◽

T. Brent Gunnoe

Keyword(s):

Density Functional Theory ◽

Oxygen Atom ◽

Density Functional ◽

Bond Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Atom Insertion

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Tin-phthalocyanine adsorption and diffusion on Cu and Au (111) surfaces: A density functional theory study

Surface Science ◽

10.1016/j.susc.2018.01.005 ◽

2018 ◽

Vol 671 ◽

pp. 6-10 ◽

Cited By ~ 1

Author(s):

Dan Qin ◽

Xu-Jin Ge ◽

Jing-Tao Lü

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion

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Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe(1 0 0) surfaces: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2018.09.220 ◽

2019 ◽

Vol 465 ◽

pp. 833-845 ◽

Cited By ~ 11

Author(s):

Xiangli Wen ◽

Pengpeng Bai ◽

Zongying Han ◽

Shuqi Zheng ◽

Bingwei Luo ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion

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Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2016.10.101 ◽

2017 ◽

Vol 394 ◽

pp. 371-377 ◽

Cited By ~ 16

Author(s):

Zongying Han ◽

Haipeng Chen ◽

Shixue Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion ◽

Diffusion Of Hydrogen

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He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study

Chemical Geology ◽

10.1016/j.chemgeo.2008.10.015 ◽

2009 ◽

Vol 258 (3-4) ◽

pp. 182-196 ◽

Cited By ~ 36

Author(s):

Iman Saadoune ◽

John A. Purton ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

And Diffusion

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Water Diffusion on Pt(111) Terrace, Kink and Steps: Density Functional Theory Study of Water Interaction and Diffusion.

ECS Meeting Abstracts ◽

10.1149/ma2008-02/47/2901 ◽

2008 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Diffusion ◽

Density Functional Theory Study ◽

Functional Theory ◽

Water Interaction ◽

And Diffusion

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Adsorption and diffusion of oxygen atom on UN2(100) surface and subsurface: a density functional theory study (DFT and DFT + U)

Adsorption and diffusion of Pb(II) on the kaolinite(001) surface: A density-functional theory study

A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

Intercalation processes and diffusion paths of lithium ions in spinel-type structuredLi1+xTi2O4: Density functional theory study

The Interaction Between an Oxygen Atom and C70(D5h): A Density Functional Theory Study

Density Functional Theory Study of Oxygen-Atom Insertion into Metal–Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C–O Bond Formation

Tin-phthalocyanine adsorption and diffusion on Cu and Au (111) surfaces: A density functional theory study

Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe(1 0 0) surfaces: A density functional theory study

Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study

Water Diffusion on Pt(111) Terrace, Kink and Steps: Density Functional Theory Study of Water Interaction and Diffusion.

Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe(1 0 0) surfaces: A density functional theory study