Journal
CHEMPHYSCHEM
Volume 11, Issue 7, Pages 1570-1577Publisher
WILEY-BLACKWELL
DOI: 10.1002/cphc.200900844
Keywords
bond energy; gas-phase reactions; gold clusters; kinetics; mass spectrometry
Funding
- Deutsche Forschungsgemeinschaft (DFG)
- Fonds der Chemischen Industrie (FCI)
- FCI
- Air Force Office for Scientific Research (AFOSR)
- Department of Energy (DOE)
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The reactions of small gold cluster cations Au(x)(+) (x=2-6) with CH(4), were studied by joint gas-phase kinetics and first-principles density functional theory calculations. The experimentally obtained temperature-dependent low pressure rate constants were analyzed by employing the Lindemann energy transfer model for association reactions in conjunction with statistical RRKM theory. In this way cluster-size-dependent binding energies of methane to the gold cluster cations were determined from the experimental data for two different transition-state models. The experimental binding energies obtained by employing a loose transition-state model are in good agreement, with the theoretical values at the optimal adsorption geometries, while a tight transition-state model clearly gives a lower limit for the binding energies. Additionally, Kohn-Sham molecular orbitals of Au(x)-CH(4)(+), are presented to gain detailed insight into the cluster-methane bonding mechanism.
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