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Autor:
Mario German Sandoval, Graciela Petra Brizuela, Caetano R. Miranda, Aline O. Pereira, Paula Verónica Jasen, Roman Jorge Luna
Publikováno v:
The Journal of Physical Chemistry C. 121:8613-8622
First-principles calculations based on the density functional theory (DFT) were applied to study the H2 adsorption on Au@Pd NP (core@shell icosahedral bimetallic nanoparticle). The calculations indicate that, for almost all adsorption sites, there is