Reply to "comment on 'density functional theory study of triangular molybdenum sulfide nanocluster and CO adsorption on it'"

Article Abstract:

Density functional theory studies are carried on the CO adsorption on both hexagonal and triangular clusters and the structures have determined adsorption properties. Hexagonal clusters have preferred monocarbonyl adsorption over dicarbonyl adsorption on the stoichiometric and nonstoichiometric Mo sites at low coverage and dicarbonyl adsorptions have existed at high CO coverage.

Spectra, Sulfides, Adsorption

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Dissociative adsorption of carbon monoxide on Mo(110): First-principles theory

Article Abstract:

The adsorption and dissociation of carbon monoxide on Mo (110) surface is examined using density functional theory. Results show that the adsorption of C and O at low coverage is, in general, stronger than at high coverage, which is partly responsible for the high reactivity of CO dissociation at low coverage, since the binding energy of CO is not very sensitive to the coverage.

Industrial Gas Manufacturing, Industrial gases, Carbon Monoxide

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Structure and energy of [Mo.sub.27][S.sub.x][C.sub.y] clusters: A density functional theory study

Article Abstract:

The structures and energies of [Mo.sub.27][S.sub.x][C.sub.y] cluster models are computed by density functional theory (DFT) in order to understand the carburization processes of Mo[S.sub.x] catalysts. The results have shown that the model cluster, [Mo.sub.27][S.sub.24][C.sub.30], with a fully carbonized S edge and [S.sub.1] bulky sulfur, is the most favored full carburization.

Analysis, Carburization

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