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Title: Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD3/Cu(111)

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5039749 · OSTI ID:1543872
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Univ. of New Mexico, Albuquerque, NM (United States)
  2. Univ. of Science and Technology of China, Anhui (China)
  3. Centro de Física de Materiales Centro Mixto, San Sebastian (Spain); Donostia International Physics Center DIPC, San Sebastian (Spain)
+ Show Author Affiliations

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 CD4 formed by reacting gaseous D atoms with CD3 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 CD3 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. Furthermore, this fingerprint suggests an experimentally verifiable means to disentangle different mechanistic pathways.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC)
OSTI ID:
1543872
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 149; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

Eley Rideal recombination of hydrogen atoms on Cu(111): Quantitative role of electronic excitation in cross sections and product distributions journal February 2019
Dynamics in reactions on metal surfaces: A theoretical perspective journal May 2019

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