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

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