First-principles calculation of hydrogen adsorption and diffusion on Mn-doped Mg 2 Ni (010) surfaces

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

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Effects of hydrogen on Mn-doped GaN: A first principles calculation

Physica B Condensed Matter ◽

10.1016/j.physb.2013.05.006 ◽

2013 ◽

Vol 425 ◽

pp. 38-41 ◽

Cited By ~ 3

Author(s):

M.S. Wu ◽

B. Xu ◽

G. Liu ◽

X.L. Lei ◽

C.Y. Ouyang

Keyword(s):

First Principles ◽

First Principles Calculation ◽

Mn Doped

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First-Principles Calculation of Hydrogen Adsorption on Pt(111): Electric Field Effect

ECS Meeting Abstracts ◽

10.1149/ma2006-02/44/1893 ◽

2006 ◽

Keyword(s):

Electric Field ◽

First Principles ◽

Field Effect ◽

Hydrogen Adsorption ◽

First Principles Calculation ◽

Electric Field Effect

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Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

The Journal of Physical Chemistry C ◽

10.1021/jp200408v ◽

2011 ◽

Vol 115 (14) ◽

pp. 6809-6814 ◽

Cited By ~ 104

Author(s):

Mazharul M. Islam ◽

Monica Calatayud ◽

Gianfranco Pacchioni

Keyword(s):

First Principles ◽

Hydrogen Adsorption ◽

Anatase Tio2 ◽

And Diffusion

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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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First Principles Study of Hydrogen Adsorption and Diffusion on Transition Metal Surfaces: Application to the Ru (0001) Surface

MRS Proceedings ◽

10.1557/proc-141-437 ◽

1988 ◽

Vol 141 ◽

Author(s):

James R. Chelikowsky-al ◽

M.-Y. Chou

Keyword(s):

First Principles ◽

Hydrogen Diffusion ◽

Potential Surface ◽

Hydrogen Adsorption ◽

Activation Barrier ◽

Local Density ◽

Density Approximation ◽

Good Accord ◽

Adsorption Energies ◽

And Diffusion

AbstractHydrogen adsorption and diffusion on the (0001) surface of ruthenium is investigated using ab initio pseudopotentials within the local density approximation. The adsorption energies at a number of different sites and bond lengths were investigated via total energy calculations. Using these calculated values a potential surface was constructed and an estimate for the activation barrier for hydrogen diffusion was obtained. The calculated value of 4.0 kcal is in good accord with the value of ≈ 4 kcal as determined from laser-induced thermal desorption experiments.

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