Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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MO Calculation for the Dissociative Adsorption of Oxygen Molecule on Ni44(111) Model Surface

  • Lee Kwang Soon (Department of Chemistry, Song Sim University) ;
  • Koo Hyun Joo (Department of Chemistry Sung Kyun Kwan University) ;
  • Ahn Woon Sun (Department of Chemistry, Song Sim University)
  • Published : 1994.12.20
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Abstract

The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni d${\pi}$ orbital to the antibonding 1${\pi}_g$ orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni d${\delta}$ orbital of the nickel surface.

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