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Chemisorption effects on the spatial atomic distribution of bimetallic nanostructures
Adsorbents--Structure; Gases--Kinetic Theory; Statistical Mechanics--Applications; Bimetallic Adsorbent Clusters; Gas Chemisorption Effects; Regular Solution Model; Spatial Atomic Distribution; Adsorption
The spatial atomic distribution in icosahedral and cubo-octahedral bimetallic clusters with a total number of atoms, N=55 and 147, in the presence of chemisorbed species, is studied. The equilibrium atomic configuration is obtained by calculating the free energy within the regular solution model and by assuming that the surface of the cluster is covered by chemisorbed atoms. Depending on the interaction between chemisorbed species and the cluster components, the atomic distribution in the cluster can be completely modified as compared to the case of clusters with a clean surface. Applications to the chemisorption of H and O on CuNi, CuPd, and NiPt clusters are discussed. We present results for the temperature dependence of the concentration at the different shells around the central atom. © 1992.
Generically Dependent Continuant
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