Effect of steps on the decomposition of CH3O at PdZn alloy surfaces

Article Abstract:

The density functional periodic slab-model is approach is applied to investigate the two routes of CH3O decomposition on PdZn(221) surfaces that expose Pd, (221)Pd, and Zn, (221)Zn, steps. The binding energies on stepped (221)Pd and (221)Zn substrate preferring Pd-dominated sites feature the strongest binding on (221)Pd, while for adsorbates favoring Zn-dominated sites the adsorption interaction is the strongest on the (221)Zn slab.

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Tungsten atoms and clusters adsorbed on the MgO(001) surface: a density functional study

Article Abstract:

Various structural and energetic observable of adsorption complexes of single tungsten atoms and small clusters on the regular (001) surface of MgO. The present density functional investigations indicate that when low-nuclearity tungsten clusters are deposited on the surface in low concentrations and at low kinetic energy in order to avoid coalescence, the clusters to a large extent retain their gas-phase structure.

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Computational study of model Pd-Zn nanoclusters and their adsorption complexes with CO molecules

Article Abstract:

The surface properties of transition metal single-crystal and polycrystalline materials are investigated by employing three dimensional cluster models. The influence of Zn admixtures to Pd nanoclusters at varying concentrations on the electronic structure and on their adsorption properties, monitored by the binding energy and C-O vibrational frequency of adsorbed carbonyl molecules, are illustrated.

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