Ab initio study of the role of niobium oxides as catalysts in magnesium hydride

Takeshi Kobayashi, Akito Takasaki

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


In this paper, in order to investigate the dependence of oxidation state of metal oxides, adsorption reaction of a MgH2 on Nb2O 5 ((1 0 0), (0 1 0), (0 0 1)) and NbO {1 0 0} surfaces, in which the valence states of the Nb are +5 and +2, respectively, were mainly investigated using periodic Density Functional Theory (DFT) calculation. Mg-H bond length, adsorption energy and Local Density of States (Local DOS) were calculated. As a result, the Mg-H bond length in adsorption process on niobium oxides enlarged as compared with optimized MgH2, because H atom came closer to Nb atom and created hybrid orbital. Moreover, Mg-H bond length of MgH2 cluster with Nb2O5 became longer than that with NbO. The longer chemical bonds generally imply weaker bond strength. It is suggested that this might be affected by not only valence state of Nb but also a lattice configuration of catalysts. However, adsorption energy of MgH2 with Nb2O5 was lower than that of NbO. It is considered that the interaction of MgH2 with Nb2O5 was stronger than that with NbO like Local DOS results. Our results indicate that the lower oxidation state of Nb is catalytically active on the adsorption process of MgH2.

Original languageEnglish
Pages (from-to)S229-S232
JournalJournal of Alloys and Compounds
Issue numberSUPPL1
Publication statusPublished - 2013


  • Chemical bond
  • DFT calculation
  • Magnesium hydride
  • Transition metal oxide

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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