Binding Energies for CO on Clean and Oxygen-Modified Mo(110) Surface

Authors

  • N. V. Petrova Institute of Physics of the National Academy of Sciences of Ukraine

Abstract

The interaction of CO molecules with clean and oxygen-modified Mo(110) surface has been investigated by means of density functional (DFT) calculations. It has been found that on both clean and oxygen-covered Mo(110) surfaces CO molecules are tilted with respect to the normal to the surface and adsorbed near hollow sites. The presence of oxygen substantially reduces the binding energy of CO molecule with the Mo(110) surface and on oxygen-saturated surface the adsorption of CO occurs completely blocked. The presence of the preadsorbed oxygen atoms on the Mo(110) surface results in the appearance of the 19 eV peak in local densities of states. The peak position corresponds to the chemical shift of the 2s oxygen line with regard to the electron states pertinent to oxygen atom in CO molecule.

References

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(1)
Petrova, N. V. Binding Energies for CO on Clean and Oxygen-Modified Mo(110) Surface. Him. Fiz. Tehnol. Poverhni 2010, 1, 223-227.

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Vol. 1 No. 3 (2010): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

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