AI Article Synopsis
- The study explores how gold nanoclusters can enhance the dissociation of hydrogen molecules using advanced time-dependent density functional theory.
- The location of the hydrogen molecule significantly affects the reaction rate, with the highest enhancement occurring when the molecule is centrally positioned in the plasmonic dimer.
- Changes in the symmetry of the system can inhibit molecular dissociation, while asymmetrical structures facilitate direct charge transfer from the gold cluster to the hydrogen molecule, boosting the reaction.
Article Abstract
The atomic-scale mechanism of plasmon-mediated H dissociation on gold nanoclusters is investigated using time-dependent density functional theory. The position relationship between the nanocluster and H 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 molecular dissociation is inhibited. For the asymmetric structure, direct charge transfer from the gold cluster to the antibonding state of the hydrogen molecule by plasmon decay makes a prominent contribution to the reaction. The results provide deep insights into the influence of structural symmetry on plasmon-assisted photocatalysis in the quantum regime.
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| http://dx.doi.org/10.1021/acs.jpclett.3c01146 | DOI Listing |
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