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• W2053544941 abstract "Monte Carlo simulation was carried out for the adsorption of CO on β-Mo2C with various C/Mo atomic ratios. The CO adsorption on β-Mo2C showed the minimum value of the self-diffusion coefficient and the maximum value of the adsorption energy at C/Mo = 0.40, in accord with the experimental data of total CO uptake on the β-Mo2C0.82 (C/Mo = 0.41). The molecular dynamics of the CO adsorption predicts the approach of CO to the surface of β-Mo2C. The CO molecule preferably adsorbs on carbon deficient sites in the top layer (the molybdenum atom is in the second layer) and molybdenum atoms neighboring the carbon deficient sites of β-Mo2C. The simulated molecular dynamics suggested that the CO molecule hopped from the molybdenum atom to the carbon deficient site in the top layer, being displaced 90° by each turn." @default.
• W2053544941 created "2016-06-24" @default.
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• W2053544941 date "2000-11-18" @default.
• W2053544941 modified "2023-10-17" @default.
• W2053544941 title "CO Adsorption on Molybdenum Carbides and Molecular Simulation" @default.
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• W2053544941 doi "https://doi.org/10.1021/la000484c" @default.
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