Cooperatively enhanced catalytic properties of Ti@Al(100) near-surface alloy for aluminum hydrogenation

M. M. Zheng, S. L. Xiu, P. Zhao, Y. Zhang, H. Y. Liu, S. J. Li, T. Q. Ren, G. Chen, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


We have carried out detailed first-principles studies of the catalytic properties of Ti@Al(100) near-surface alloy. The single Ti atom, (0,2) Ti-Ti pair, and [0,2] Ti doping domain have better catalytic performances. These species doped in the top surface can develop back-bonding interaction with H2 to catalyze the splitting, which however on the other hand hinder the dissociated H atoms to diffuse. Doped in the subsurface, they can also enhance hydrogen interaction on aluminum to catalyze H2 splitting. The activation energies are 0.80, 0.68, and 0.48 eV for Ti atom, (0,2) pair, and [0,2] doping domain, respectively. Without Ti-H bond, the dissociated H atom could diffuse away with small energy cost. The structural expansion induced by titanium doping, the lower electronegativity of Ti, and the more valence electrons of Ti may cooperatively facilitate the charge transfer from the above Al atoms to H2 molecule, accounting for the enhanced splitting properties.

Original languageEnglish
Pages (from-to)11963-11975
Number of pages13
JournalInternational Journal of Hydrogen Energy
Issue number23
Publication statusPublished - 2014 Aug 4


  • Aluminum hydrogenation
  • Catalytic mechanism
  • First-principles calculation
  • Hydrogen adsorption
  • Hydrogen molecule splitting
  • Hydrogen storage

ASJC Scopus subject areas

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


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