Abstract:The
atomic-scale mechanism of plasmon-mediated H2 dissociation
on gold nanoclusters is investigated using time-dependent density
functional theory. The position relationship between the nanocluster
and H2 has a strong influence on the reaction rate. When
the hydrogen molecule is located in the interstitial center of the
plasmonic dimer, the hot spot here has a great field enhancement,
which can promote dissociation effectively. The change in the molecular
position results in symmetry breaking, and the molecula… Show more
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