On Adsorption of Hydrogen on (100) Titanium Hydride Surface

被引：0

作者：

Gryciuk, M. ^{[1
]}

Gorecki, J. ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

来源：

POLISH JOURNAL OF CHEMISTRY | 2008年 / 82卷 / 10期

关键词：

density functional calculations; hydrogen; titanium hydride; dissociative adsorption; reaction path;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We apply quantum density functional theory methods to calculate the reaction path linking a free hydrogen molecule placed over TiH2 (100) surface with a pair of hydrogen atoms adsorbed on it. The considered path is composed of highly symmetrical orientations of H-2 molecule; in the process of dissociative adsorption the line linking hydrogen atoms is always parallel to the surface and located on the symmetry plane of the supercell. The results indicate that adsorption is characterized by the energetic barrier (1.18 eV/molecule) and the reaction heat (0.26 eV/ atom).

引用

页码：1981 / 1990

页数：10

共 50 条

[1] Density functional theory calculations of adsorption of hydrogen on the (100) titanium hydride surface
Gryciuk, M
Górecki, J
[J]. POLISH JOURNAL OF CHEMISTRY, 2002, 76 (01) : 123 - 128
[2] On hydrogen layers on the (100) titanium hydride surface
Gryciuk, M
Górecki, J
[J]. POLISH JOURNAL OF CHEMISTRY, 2002, 76 (07) : 993 - 999
[3] Mechanism of cathodic evolution of hydrogen on titanium hydride surface
Lavrenko, VA
Shvets, VA
Panasyuk, YD
[J]. HYDROGEN ENERGY PROGRESS XI, VOLS 1-3, 1996, : 2639 - 2644
[4] ADSORPTION OF HYDROGEN ON A NICKEL (100) SURFACE
CHRISTMANN, K
[J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1979, 34 (01): : 22 - 29
[5] DEMAGNETIZATION OF NI(100) SURFACE BY HYDROGEN ADSORPTION
LANDOLT, M
CAMPAGNA, M
[J]. PHYSICAL REVIEW LETTERS, 1977, 39 (09) : 568 - 570
[6] PERMEATION OF HYDROGEN THROUGH TITANIUM AND TITANIUM HYDRIDE
MILLENBACH, P
GIVON, M
[J]. JOURNAL OF THE LESS-COMMON METALS, 1983, 92 (02): : 339 - 342
[7] ABSOLUTE CALCULATION OF ADSORPTION OF HYDROGEN MOLECULE ON (100) FACE OF LITHIUM HYDRIDE CRYSTAL
SCHULZ, W
GRUNDLER, W
[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1978, 259 (05): : 889 - 896
[8] Hydrogen adsorption on rhodium: Hydride formed on the surface of thin rhodium films
Dus, R.
Nowicka, E.
Nowakowski, R.
[J]. APPLIED SURFACE SCIENCE, 2008, 254 (14) : 4286 - 4291
[9] SURFACE RECONSTRUCTION OF SI(100) AND EFFECT OF HYDROGEN ADSORPTION
WHITE, SJ
WOODRUFF, DP
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1976, 9 (17): : L451 - L453
[10] ADSORPTION OF ATOMIC-HYDROGEN ON SI(100) SURFACE
LU, ZH
GRIFFITHS, K
NORTON, PR
SHAM, TK
[J]. PHYSICAL REVIEW LETTERS, 1992, 68 (09) : 1343 - 1346

← 1 2 3 4 5 →