AI Article Synopsis
- The study investigates a specific chemical reaction process (Eley-Rideal) and shows that different microscopic mechanisms leave distinct traces in the resulting product distributions.
- It highlights that when gaseous D atoms collide directly with CD adsorbed on a copper surface, the resulting CD molecule exhibits a highly excited umbrella vibration, which indicates an inversion in its structure.
- In contrast, when the reaction occurs through an indirect hot atom mechanism, this excitation is significantly lower, suggesting that different reaction pathways can be experimentally differentiated based on these observed vibrational changes.
Article Abstract
Through extensive direct dynamics studies of a prototypical Eley-Rideal type process, we demonstrate that fingerprints of microscopic reaction mechanisms can be identified in product distributions. Specifically, the umbrella vibration of CD formed by reacting gaseous D atoms with CD adsorbed on Cu(111) is highly excited if the reaction is initiated by a direct collision between the reactants due to the necessary inversion of the CD moiety. On the other hand, an indirect collision via a hot atom mechanism leads to much lower excitation in this product vibrational mode, and as such, an inversion is unnecessary. This fingerprint suggests an experimentally verifiable means to disentangle different mechanistic pathways.
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| http://dx.doi.org/10.1063/1.5039749 | DOI Listing |
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