The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene
نویسندگان
چکیده
منابع مشابه
The interactions of oxygen with small gold clusters on nitrogen-doped graphene.
By means of density functional theory, the adsorption properties of O₂ molecule on both isolated and N-graphene supported gold clusters have been studied. The N-graphene is modeled by a C₆₅NH₂₂ cluster of finite size. The results indicate that the catalytic activity and the O₂ adsorption energies of odd-numbered Au clusters are larger than those of adjacent even-numbered ones. The O₂ molecule i...
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Presented in this work are the results of a quantum chemical study of oxygen adsorption on small Aun and Au−n (n=2,3) clusters. Density functional theory(DFT), second order perturbation theory (MP2), and singles and doubles coupled clustertheory with perturbative triples [CCSD(T)] methods have been used to determine the geometry and the binding energy of oxygen to Aun. The multireference charac...
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The Fe/N/C catalysts have emerged recently as a representative class of non-Pt catalysts for oxygen electrocatalytic reduction, which could have a competitive catalytic performance to Pt. However, the nature of the catalyst remains elusive, especially on the active site structure and the electrocatalytic kinetics. Here we examine two kinds of Fe/N active sites for Fe/N/C catalysts, namely, the ...
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ژورنال
عنوان ژورنال: Molecules
سال: 2013
ISSN: 1420-3049
DOI: 10.3390/molecules18033279