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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Esrafili, Mehdi D. Nurazar, Roghaye |
| Description | Author Affiliation: Esrafili MD ( Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, PO Box: 5513864596, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.); Nurazar R ( Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, PO Box: 5513864596, Maragheh, Iran.) |
| Abstract | The adsorption and decomposition of methylamine on the surface of a pristine silicon-carbide nanotube (SiCNT) are investigated by density functional theory calculations. The adsorption energies of possible stable configurations and the activation energies for possible elementary reactions involved are obtained in the present study. The most favorable reaction channel that generates a hydrogen cyanide molecule and four hydrogen atoms is slightly endothermic; the energy barrier for the decomposition of the CH3NH2 molecule is about 45 kcal/mol. Since the activation energy for the side reaction that generates CH3 and NH2 fragments is relatively high, the generation of side products may be depressed by decreasing the temperature. |
| File Format | HTM / HTML |
| ISSN | 10933263 |
| Volume Number | 55 |
| e-ISSN | 18734243 |
| Journal | Journal of Molecular Graphics and Modelling |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Molecular Biology Carbon Compounds, Inorganic Chemistry Hydrogen Methylamines Models, Molecular Nanotubes Quantum Theory Silicon Compounds Adsorption Catalysis Molecular Conformation Static Electricity Thermodynamics Journal Article |
| Content Type | Text |
| Resource Type | Article |
| Subject | Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry |
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