Modeling active centers in ammonia synthesis. DFT study of dissociative adsorption of N2 on Ru clustersстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Models of possible active centers (AC) of nitrogen adsorption on ruthenium clusters are suggested. An AC is represented by a labile Ru n (n = 6, 7) cluster stabilized in carbon nanotubes. Nanotubes are modeled by the C 60 cluster. Density functional theory (DFT) is used to calculate the stationary points of the reaction path of dissociative adsorption of N 2 on the suggested AC. Optimal structures and transition state (TS) energies are determined. The effect of alkali metal (Cs) additions on the activation energy is investigated.