Generation of free hydrogen atoms in thermal reaction of ethane with AuNbO 3 + cluster cations
| Autor: | Ya-Ke Li, Jing-Heng Meng, Sheng-Gui He |
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| Rok vydání: | 2015 |
| Předmět: |
Condensed Matter::Quantum Gases
chemistry.chemical_classification Hydrogen Chemistry chemistry.chemical_element Condensed Matter Physics Hydrogen atom abstraction Mass spectrometry Hydrocarbon Computational chemistry Atom Physics::Atomic and Molecular Clusters Cluster (physics) Physical chemistry Density functional theory Physics::Atomic Physics Ion trap Physical and Theoretical Chemistry Instrumentation Spectroscopy |
| Zdroj: | International Journal of Mass Spectrometry. :10-16 |
| ISSN: | 1387-3806 |
| Popis: | Single gold-atom doped niobium oxide cluster AuNbO3+ has been prepared and mass-selected to react with C2H6 in an ion trap reactor under thermal collision conditions. The reaction has been characterized by mass spectrometry with isotopic substitution (C2H6 -> CH3CD3 and C2D6) and density functional theory calculations. In addition to hydrogen atom abstraction channels identified in a previous fast-flow reactor experiment, a rather unexpected channel of generating the free H atom was observed. The computational study revealed that the gold atom plays an important role in the reaction and the conversion of one Au-O bond to one Au-Nb bond drives the generation of the free H atom. This study enriches the chemistry of gold atoms doped in atomic clusters and provides an ideal model reaction to generate the free H atom that can be a very important intermediate in hydrocarbon transformation. (C) 2015 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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