نتایج جستجو برای: nanoalloys
تعداد نتایج: 237 فیلتر نتایج به سال:
The geometries of aluminum-magnesium nanoalloys are explored using a genetic algorithm applied to the Gupta potential function and tuned to search for the 10 lowest energy minima for each cluster size and composition. Each structure is re-optimized using density functional theory calculations, allowing both a classical and quantum analysis of the system. Average binding energies, excess energie...
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In the solvent free oxidation of benzyl alcohol, using supported gold-palladium nanoalloys, toluene is often one of major by-products and it is formed by the disproportionation of benzyl alcohol. Gold-palladium catalysts on acidic supports promote both the disproportionation of benzyl alcohol and oxidative dehydrogenation to form benzaldehyde. Basic supports completely switch off disproportiona...
in this study the operations of melting of au15ag40 nanoalloy have been studied using the molecular dynamic simulations through the gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. the melting characteristics are determined by the analysis of variations in the potential energy. the calculations indicate that the melting of au15ag...
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys. We show that dramatic geometry change between the reaction intermediates can lead to very high energy barriers and thus be prohibitive for the whole proce...
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