The performance of adsorption, dissociation and diffusion mechanism of hydrogen on the Ti-doped ZrCo(110) surface

Compared with pristine ZrCo(110), the adsorption, dissociation, and successive diffusion of hydrogen on the Ti-decorated ZrCo(110) have been investigated based on first-principles calculation.

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Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2405-y ◽

2019 ◽

Vol 138 (1) ◽

Cited By ~ 1

Author(s):

Thi Viet Bac Phung ◽

Hiroshi Ogawa ◽

Van An Dinh ◽

Oanh Hoang Nguyen ◽

Yoji Shibutani ◽

...

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Site Occupation ◽

Β Phase ◽

And Diffusion ◽

Diffusion Of Hydrogen ◽

Vanadium Hydride

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First-principles investigation on stability and diffusion mechanism of helium impurities in 4H-SiC

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2017.11.021 ◽

2018 ◽

Vol 499 ◽

pp. 168-174 ◽

Cited By ~ 3

Author(s):

Xiao-Yong Yang ◽

Yong Lu ◽

Shahid Hussain ◽

Tao Duan ◽

Ping Zhang

Keyword(s):

First Principles ◽

Diffusion Mechanism ◽

And Diffusion

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Adsorption, dissociation and diffusion of hydrogen on the ZrCo surface and subsurface: A comprehensive study using first principles approach

Applied Surface Science ◽

10.1016/j.apsusc.2017.06.012 ◽

2017 ◽

Vol 422 ◽

pp. 394-405 ◽

Cited By ~ 15

Author(s):

D. Chattaraj ◽

Nandha Kumar ◽

Prasenjit Ghosh ◽

C. Majumder ◽

Smruti Dash

Keyword(s):

First Principles ◽

And Diffusion ◽

Diffusion Of Hydrogen ◽

Comprehensive Study

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Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.8.175 ◽

2017 ◽

Vol 8 ◽

pp. 1742-1748

Author(s):

Fadil Iyikanat ◽

Ali Kandemir ◽

Cihan Bacaksiz ◽

Hasan Sahin

Keyword(s):

First Principles ◽

Density Functional ◽

Energy Surface ◽

Diffusion Mechanism ◽

Single Layer ◽

Density Functional Theory Calculations ◽

Binding Energies ◽

Functional Theory ◽

Diffusion Characteristics ◽

And Diffusion

Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

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First principles calculations of the adsorption and diffusion of hydrogen on Fe(100) surface and in the bulk

Catalysis Today ◽

10.1016/j.cattod.2005.04.010 ◽

2005 ◽

Vol 105 (1) ◽

pp. 44-65 ◽

Cited By ~ 68

Author(s):

Dan C. Sorescu

Keyword(s):

First Principles ◽

First Principles Calculations ◽

And Diffusion ◽

Diffusion Of Hydrogen

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Penetration and diffusion of hydrogen in Mg2Ni: A first-principles investigation

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.09.218 ◽

2017 ◽

Vol 42 (5) ◽

pp. 3097-3105 ◽

Cited By ~ 5

Author(s):

Guang-Xu Li ◽

Zhi-Qiang Lan ◽

Yu-Sheng Tseng ◽

Wen-Zheng Zhou ◽

Jin Guo ◽

...

Keyword(s):

First Principles ◽

And Diffusion ◽

Diffusion Of Hydrogen

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First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

Chinese Physics Letters ◽

10.1088/0256-307x/30/1/017103 ◽

2013 ◽

Vol 30 (1) ◽

pp. 017103 ◽

Cited By ~ 17

Author(s):

Juan Huang ◽

Hong-Jin Chen ◽

Mu-Sheng Wu ◽

Gang Liu ◽

Chu-Ying Ouyang ◽

...

Keyword(s):

First Principles ◽

First Principles Calculation ◽

And Diffusion

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First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces

MRS Proceedings ◽

10.1557/proc-749-w20.10 ◽

2002 ◽

Vol 749 ◽

Author(s):

A. van de Walle ◽

M. Asta ◽

P. W. Voorhees

Keyword(s):

First Principles ◽

Self Assembly ◽

Compressive Strain ◽

Fold Increase ◽

Characteristic Size ◽

Activation Energies ◽

First Principles Calculation ◽

Reconstructed Surfaces ◽

Surface Increase ◽

And Diffusion

ABSTRACTFirst-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) c(4×2) reconstructed surfaces. Our calculations reveal that over the range of strains typically sampled during quantum dot self-assembly (0 to 1% compressive strain) the binding and activation energies on a strained Ge(001) surface increase and decrease, respectively, by 0.21 eV and 0.12 eV. For a growth temperature of 600 °C, these strain-dependencies give rise to a 16-fold increase in adatom density and a 5-fold decrease in adatom diffusivity in the region of compressive strain surrounding a Ge island with a characteristic size of 10 nm lying on top of a Si substrate covered by a Ge wetting layer.

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