Data di Pubblicazione:
2009
Abstract:
We have performed a theoretical study of pure metal nanoparticles (Pd/Pt/Au) and their interaction
with CO molecules and atomic hydrogen, in order to investigate chemisorption effects of relevance
to catalysis by nanoparticles. First-principles density-functional local relaxations are used to investigate
the effect of CO and H adsorption on six structural motifs. The results of the energetic crossover and
structural deformations are analyzed in terms of the interplay between metal-metal interactions (including
internal and surface stress) and CO-metal and H-metal interactions. It is found that H adsorption releases
surface stress, thus favoring 5-fold symmetry motifs, whereas CO adsorption produces a flattening of the
potential energy surface of the metal clusters.
with CO molecules and atomic hydrogen, in order to investigate chemisorption effects of relevance
to catalysis by nanoparticles. First-principles density-functional local relaxations are used to investigate
the effect of CO and H adsorption on six structural motifs. The results of the energetic crossover and
structural deformations are analyzed in terms of the interplay between metal-metal interactions (including
internal and surface stress) and CO-metal and H-metal interactions. It is found that H adsorption releases
surface stress, thus favoring 5-fold symmetry motifs, whereas CO adsorption produces a flattening of the
potential energy surface of the metal clusters.
Tipologia CRIS:
01.01 Articolo in rivista
Elenco autori:
Fortunelli, Alessandro
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