Theoretical Investigations of Hydrogen Atom Diffusion Rates in Xenon Matrixes

1994 ◽  
Vol 98 (51) ◽  
pp. 13766-13771 ◽  
Author(s):  
Martin D. Perry ◽  
Gilbert J. Mains ◽  
Lionel M. Raff
Keyword(s):  
Hydrogen Atom ◽  
Atom Diffusion ◽  
Theoretical Investigations ◽  
Diffusion Rates

Theoretical investigations of ozone vibrational relaxation and oxygen atom diffusion rates in Ar and xenon matrixes

1993 ◽  
Vol 97 (47) ◽  
pp. 12134-12143 ◽  
Author(s):  
M. Beth Ford ◽  
Angel D. Foxworthy ◽  
G. J. Mains ◽  
Lionel M. Raff
Keyword(s):  
Oxygen Atom ◽  
Vibrational Relaxation ◽  
Atom Diffusion ◽  
Theoretical Investigations ◽  
Diffusion Rates

scholarly journals Electron-stimulated reactions in layered CO/H2O films: Hydrogen atom diffusion and the sequential hydrogenation of CO to methanol

2014 ◽  
Vol 140 (20) ◽  
pp. 204710 ◽  
Author(s):  
Nikolay G. Petrik ◽  
Rhiannon J. Monckton ◽  
Sven P. K. Koehler ◽  
Greg A. Kimmel
Keyword(s):  
Hydrogen Atom ◽  
Atom Diffusion ◽  
Hydrogenation Of Co

scholarly journals Modeling of hydrogen atom diffusion and response behavior of hydrogen sensors in Pd–Y alloy nanofilm

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Yi Liu ◽  
Yanli Li ◽  
Pengcheng Huang ◽  
Han Song ◽  
Gang Zhang
Keyword(s):  
Hydrogen Atom ◽  
Response Behavior ◽  
Hydrogen Sensors ◽  
Atom Diffusion

CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)–(1 × 1) SURFACE BY FIRST PRINCIPLES

2009 ◽  
Vol 16 (06) ◽  
pp. 905-908 ◽  
Author(s):  
J. X. GUO ◽  
L. GUAN ◽  
B. GENG ◽  
Q. LI ◽  
Q. X. ZHAO ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Outer Layer ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Generalized Gradient ◽  
Energy Barriers ◽  
Functional Theory ◽  
Atom Diffusion ◽  
Octahedral Sites ◽  
Tetrahedral Sites

Diffusion of H atom in the Ti (0001) outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers are calculated. It is found that the energy barriers of H atom diffusion in the adjacent interstitial layers are bigger than that in the same interstitial layers. For the diffusion of H atom between adjacent interstitial layers, the diffusion between tetrahedral sites is easier than that between octahedral sites. While for diffusion of H atom between the same interstitial layers, the diffusion between tetrahedral sites is easier than that between tetrahedral and octahedral sites. Moreover, it is found that the most possible inside diffusion from hcp site of a hydrogen atom in the Ti (0001) outer-layer goes through tetrahedral sites.

Frist-Principles Study of Hydrogen Atom Diffusion on Transition Metal Doped Mg(0001) Surface

2013 ◽  
Vol 873 ◽  
pp. 101-109 ◽  
Author(s):  
Zhi Wen Wang ◽  
Xin Jun Guo ◽  
Wei Yuan ◽  
Zhi Yan Ding
Keyword(s):  
Hydrogen Atom ◽  
Transition Metals ◽  
Density Functional ◽  
Atom Diffusion ◽  
Charge Density Difference ◽  
The Density Functional Theory ◽  
Diffusion Paths ◽  
The Stability ◽  
Metal Doped ◽  
Diffusion Of Hydrogen

First-principles calculations within the density functional theory (DFT) have been carried out to study the interaction of hydrogen atom with transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) doped Mg (0001) surfaces. First we have calculated the stability of the transition metals atom on the Mg surface, On the basis of the energetic criteria, all the elements except Zn prefer to substitute one of the Mg atoms from the second layer, while Zn tend to substitute one of the Mg atoms from the first layer. In the second step, we have studied the interaction between hydrogen atom and the transition metals doped Mg (0001) surface.we have studied the interaction of a hydrogen atom with the transition metals doped Mg (0001) surface. The results show that for transition metals atoms doped Mg (0001) surface in the second layer, it not only enhances the chemisorption interaction between hydrogen atom and Mg surface, but also it benefits hydrogen atom diffusion in Mg bulk with relatively more diffusion paths. However, when the Mg surface doped by elements such as Sc, Ti, V, Cu and Zn, hydrogen atom chooses to bond with transition metals atom and block the diffusion of hydrogen atom into Mg bulk, while when the Mg surface doped by elements such as Cr, Mn, Fe, Co and Ni, hydrogen atom chooses to leave from transition metals atom thereby promoting the diffusion of hydrogen atom diffusion into Mg bulk. Charge density difference plots shows that electrons are transferred from electronic states of transition metals atom to the orbital of hydrogen atom which cause attractive interactions between hydrogen atom and transition metals atom and reduce the energy barrier of the hydrogen atom diffusion into Mg bulk. Our results show that useing transition metals (Cr, Mn, Fe, Co and Ni) as catalysts for the hydrogenation/dehydrogenation of Mg bulk samples and provide more diffusion paths of hydrogen atom, they are beneficial for the diffusion of hydrogen atom to Mg bulk and improve significantly the hydrogenation kinetics property of Mg surface.

scholarly journals Step effects and coverage dependence of hydrogen atom diffusion onPt(111)surfaces

2004 ◽  
Vol 70 (20) ◽  
Author(s):  
C. Z. Zheng ◽  
C. K. Yeung ◽  
M. M. T. Loy ◽  
Xudong Xiao
Keyword(s):  
Hydrogen Atom ◽  
Atom Diffusion ◽  
Coverage Dependence

Annealing induced amorphous/crystalline silicon interface passivation by hydrogen atom diffusion

2015 ◽  
Vol 27 (1) ◽  
pp. 705-710 ◽  
Author(s):  
Xiaowan Dai ◽  
Hongkun Cai ◽  
Dexian Zhang ◽  
Guifeng Chen ◽  
Yong Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Crystalline Silicon ◽  
Atom Diffusion ◽  
Interface Passivation ◽  
Silicon Interface

The Effect of Point Defects Interaction on Hydrogen Atom Diffusion in FCC- and BCC-Metals

2008 ◽  
Vol 277 ◽  
pp. 133-138
Author(s):  
Liudmila V. Selezneva ◽  
Andrei V. Nazarov
Keyword(s):  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Potential Barrier ◽  
Point Defects ◽  
Mutual Effect ◽  
Atomic Scale ◽  
Defect Diffusion ◽  
Atom Diffusion ◽  
Complex Defect ◽  
Bcc Metals

This work is devoted to simulation of potential barrier spectrum for hydrogen atom and vacancy jumps in fcc- and bcc- metals taking into account the mutual effect of the point defects on the potential barrier spectrum and as a result the effect on complex defect diffusion in bcc- and fccmetals. The molecular static and the Monte Carlo methods are used. The developed model allows us to determine a diffusion coefficient of the impurity atom depending on temperature and other parameters. The simulation of point defect random walk in lattice on the basis MC-method and potential barrier spectrum has gave an impulse toward an understanding of hydrogen motion on the atomic scale in metals, which is required to determine such important parameters as the diffusion coefficient of H. As well it allows us to understand reasons of more complicated behaviour of H in realistic metal in comparison with perfect metal.

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