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Free Content Adsorption of Methyl, Amido and Methylamine Species on the Clean and C(N, O) Modified Mo(100) Surfaces

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The adsorption of the species(CH3, NH2, and CH3NH2) on clean and carbon(nitrogen or oxygen) modified Mo(100) surfaces has been investigated by the first-principles DFT-GGA calculations with the slab model. The calculated results showed that the adsorption energies of the adsorbed species(CH3, NH2 and CH3NH2) changed a little with the coverage of =1/6 ML (monolayer); but an obvious change could be observed at the relative higher coverage (=1/4 ML). In addition, it was found that the adsorption energies were lower on the modified Mo(100) surface as compared with the results on clean Mo(100) surface, and the activity of the Mo(100) surface decreased in the presence of the pre-adsorbed C(N, O) atoms with the order of C>N>O. It may be due to the reason that these electronegative atoms reduce the capability of electron donation of the metal, which results in the downshift of the surface metal atom d-band center. By the analysis of the density of state(DOS) projected onto Mo d-band, it can be found that d-band center only account for the diversification of the surface caused by the pre-adsorbed atoms, whereas the dz2-center can explain the changing trend of the adsorption energies more exactly.
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Keywords: Adsorption; C(N, O) modified Mo(100) surfaces; DFT-GGA; Mo(100); Slab model

Document Type: Research Article

Publication date: 15 August 2008

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  • Acta Physico-Chimica Sinica, founded in 1985, is sponsored by the Chinese Chemical Society and organized by the College of Chemistry and Molecular Engineering, PekingUniversity. Since 1997, Acta Physico-Chimica Sinica has been indexed in SCI of ISI (US). Acta Physico-Chimica Sinica is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and material physical chemists. Manuscripts that are essentially reporting data, applications of data, or reviews of the literature are not suitable for publication in Acta Physico-Chimica Sinica.
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