First-principles study of the H2 splitting processes on pure and transition-metal-doped Al (111) surfaces

Qi Peng, Gang Chen, Lijing Kang, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


By performing first-principles calculations, H2 splitting processes on pure and transition metal (TM) atom substituted Al (111) surfaces were examined. Corrected reaction pathways with splitting energy barriers (0.99 eV) lower than those in previous studies (1.28 eV) were obtained. By further analyzing the H2 splitting process on the 3d-TM-atom-doped Al (111) surface, the relationship of the catalysis effect and the electron donation-back donation process on TM 3d orbitals were examined in detail. Finally, to confirm the possibility of reducing the partially oxidized Al (111) surface with an H2 molecule, the surface reduction process was studied by using the climb-image nudged elastic band (CI-NEB) method systematically.

Original languageEnglish
Pages (from-to)12742-12752
Number of pages11
JournalInternational Journal of Hydrogen Energy
Issue number20
Publication statusPublished - 2011 Oct


  • Aluminum
  • DFT
  • First-principles calculation
  • Hydrogen
  • Surface

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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