Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1449244 | Acta Materialia | 2007 | 8 Pages |
Abstract
Total energy calculation is common in the field of materials science. However, in view of design for hydrogen storage materials, information is still limited about the role of each constituent element in them. In this paper, a unified approach based on the atomization energy concept is proposed for understanding the chemical bond in hydrides without using the standard concept of covalent and ionic bonds. The atomization energies, ÎEH for the hydrogen atom and ÎEM for the metal atom in each hydride, are evaluated using the energy density analysis of the total energy, and an ÎEH vs. ÎEM diagram is constructed. All the hydrides, including complex hydrides and metal hydrides, can be located on this diagram, although there are significant differences in the nature of the chemical bond among them. Also, for hydrocarbons, CmHn, the atomization energy for carbon, ÎEC, increases linearly with the ratio of carbon number to hydrogen number, m/n, while keeping ÎEH constant.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai,