Chemical bonding of hydrogen in MgH2

T. Noritake, M. Aoki, S. Towata, Y. Seno, Y. Hirose, E. Nishibori, M. Takata, M. Sakata

Research output: Contribution to journalArticlepeer-review

105 Citations (Scopus)


MgH2 is one of the promising base materials for hydrogen storage, which is a key technology of clean energy source. In this study, the bonding nature of hydrogen in MgH2 was fully uncovered by examining the charge density distribution of this substance obtained by the maximum entropy method from the synchrotron radiation powder data. MgH2 can be expressed as Mg1.91+ H0.26-, which is much weaker ionicity than the theoretical expectations. It also shows weak covalence between Mg and H. Though the bonding nature of hydrogen in MgH2 is rather complex, i.e., the mixture of ionic and covalent bonding, it is certain that hydrogen is weakly bonded to Mg, which must be a big advantage of hydrogenation-dehydrogenation of this substance.

Original languageEnglish
Pages (from-to)2008-2010
Number of pages3
JournalApplied Physics Letters
Issue number11
Publication statusPublished - 2002 Sept 9


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