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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Zhao, Yan-xia Yuan, Zhen He, Sheng-gui Li, Zi-yu |
| Description | Author Affiliation: Li ZY ( Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China, Fax: (+86) 10-62559373) |
| Abstract | Metal carbide species have been proposed as a new type of chemical entity to activate methane in both gas-phase and condensed-phase studies. Herein, methane activation by the diatomic cation $MoC^{+}$ is presented. $MoC^{+}$ ions have been prepared and mass-selected by a quadrupole mass filter and then allowed to interact with methane in a hexapole reaction cell. The reactant and product ions have been detected by a reflectron time-of-flight mass spectrometer. Bare metal $Mo^{+}$ and $MoC_{2}H_{2}^{+}$ ions have been observed as products, suggesting the occurrence of ethylene elimination and dehydrogenation reactions. The branching ratio of the $C_{2}H_{4}$ elimination channel is much larger than that of the dehydrogenation channel. Density functional theory calculations have been performed to explore in detail the mechanism of the reaction of $MoC^{+}$ with $CH_{4}.$ The computed results indicate that the ethylene elimination process involves the occurrence of spin conversions in the CC coupling (doublet→quartet) and hydrogen atom transfer (quartet→sextet) steps. The carbon atom in $MoC^{+}$ plays a key role in methane activation because it becomes $sp^{3}$ hybridized in the initial stages of the ethylene elimination reaction, which leads to much lower energy barriers and more stable intermediates. This study provides insights into the CH bond activation and CC coupling involved in methane transformation over molybdenum carbide-based catalysts. |
| ISSN | 09476539 |
| e-ISSN | 15213765 |
| Journal | Chemistry - A European Journal |
| Issue Number | 14 |
| Volume Number | 20 |
| Language | English |
| Publisher | Wiley-VCH;ChemPubSoc Europe |
| Publisher Date | 2014-04-01 |
| Publisher Place | Germany |
| Access Restriction | Open |
| Subject Keyword | Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Catalysis |
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