First-principles study of atomic hydrogen adsorption on Fe3O4(100)

X. Sun*, M. Kurahashi, A. Pratt, Y. Yamauchi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The adsorption of atomic hydrogen on an Fe3O4(100) surface is investigated using first-principles calculations. Our calculations reveal that hydrogen atoms prefer bonding with surface oxygen atoms not with tetrahedral iron atoms. The hydrogen-adsorbed Fe3O4(100) surface can be represented by a (1 × 1) unit cell, which is consistent with our recent experimental result. The spin-up surface-state bands are found to be shifted toward the deep level due to hydrogen adsorption. As a result, a band gap appears in the spin-up electronic states and half-metal behavior occurs at the H/Fe3O4(100) surface. The transition from a metallic to half-metallic surface due to hydrogen adsorption is discussed through analysis of the calculated spin-resolved band structure and differential charge density distribution. The reason for the enhancement of the spin polarization is attributed to a donation-redistribution process by O - H bond formation but not to detailed atomic structures of Fe and O atoms such like Jahn-Teller distortion.

Original languageEnglish
Pages (from-to)1067-1073
Number of pages7
JournalSurface Science
Issue number11-12
Early online date15 Mar 2011
Publication statusPublished - Jun 2011


  • Density functional calculation
  • Half metallic surface
  • Surface states

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