Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 10, Pages 4243-4249Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp02170a
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Funding
- DFG
- Fazit-Stiftung
- Air Force Office of Scientific Research through MURI [10006288-51]
- Humboldt Foundation
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We present the results of a reactivity study of titanium cationic clusters towards CO, C2H2, C2H4 and C3H6 based on guided-ion-beam mass spectrometry and DFT calculations. We identified Ti2O4+ and to a lesser extent TiO2+ species which preferentially undergo oxidation reactions. An oxygen centered radical of Ti2O4+ is responsible for selective oxidation. Energy profiles and MD simulations reveal the mechanisms of the reactions. Regeneration of the oxygen centered radical was achieved experimentally and theoretically through the reaction of N2O with Ti2O3+.
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