Hydrogen dynamics in magnesium and graphite

被引：51

作者：

Jacobson, N

Tegner, B

Schröder, E

Hyldgaard, P ^{[1
]}

Lundqvist, BI

机构：

[1] Chalmers, Dept Appl Phys, S-41296 Gothenburg, Sweden

[2] Univ Gothenburg, S-41296 Gothenburg, Sweden

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2002年 / 24卷 / 1-2期

关键词：

hydrogen storage; graphite and magnesium hydrogen dynamics; first-principle calculations;

D O I：

10.1016/S0927-0256(02)00175-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Magnesium, nanotubes, graphitic nanofibers, and graphite represent interesting opportunities for efficient hydrogen storage applications and motivate first-principle investigations of the hydrogen energetics and dynamics that describe such potential technological usage. We present spin-polarized electron-density calculations of adsorption energies and diffusion barriers for both chemisorbed and physisorbed hydrogen atoms to provide a detailed description of the important hydrogen dynamics. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：273 / 277

页数：5

共 15 条

[1] Density functional study of adsorption of molecular hydrogen on graphene layers [J].