Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Adsorption of O Atom on Cr (100), (110), (111), and (211) Surfaces: An 5-Parameter Morse Potential Method Study

  • Han, Ling-Li (Department of Chemistry and Chemical Engineering, Jining University) ;
  • Liu, Tao (Department of Chemistry and Chemical Engineering, Jining University)
  • Received : 2011.07.18
  • Accepted : 2012.03.02
  • Published : 2012.06.20
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Abstract

The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 $cm^{-1}$, and perpendicular frequency (the frequency of O atom perpendicular to the metal surface) at 526 $cm^{-1}$. On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 $cm^{-1}$ and the parallel frequencies at 253 and 399 $cm^{-1}$. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 $cm^{-1}$ and the parallel frequencies at 449 and 185 $cm^{-1}$.

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References

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