A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons

Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai

Research output: Contribution to journalArticle

11 Citations (Scopus)

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, ΔEH for the hydrogen atom and ΔEM for the metal atom in each hydride, are evaluated using the energy density analysis of the total energy, and an ΔEH vs. ΔEM 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, ΔEC, increases linearly with the ratio of carbon number to hydrogen number, m/n, while keeping ΔEH constant.

Original languageEnglish
Pages (from-to)6673-6680
Number of pages8
JournalActa Materialia
Volume55
Issue number20
DOIs
Publication statusPublished - 2007 Dec 1

Keywords

  • Ab-initio electron theory
  • Analytical methods
  • Hydride
  • Hydrogen storage

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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