| Autor: |
Esrafili MD; Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran, esrafili@maragheh.ac.ir., Ghanbari M, Nurazar R, Nematollahi P |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of molecular modeling [J Mol Model] 2015 Apr; Vol. 21 (4), pp. 89. Date of Electronic Publication: 2015 Mar 19. |
| DOI: |
10.1007/s00894-015-2615-3 |
| Abstrakt: |
In this study, we systematically identified possible reaction pathways for the catalytic decomposition of formamide (FM) on a (6,0) silicon-carbide nanotube surface by means of density functional theory. To gain insight into the catalytic activity of the surface, the interaction between the FM and SiCNT is analyzed by detailed electronic analysis such as adsorption energy, charge density difference and activation barrier. The energy barriers for the dehydrogenation, decarbonylation, and dehydration processes are found to be in the range of 0.2-49 kcal. Our results indicate that dehydrogenation and decarbonylation pathways are possible routes to get gaseous HNCO, H2, NH3, and CO molecules. In contrast, the reaction of HCONH → CONH + H presents a large activation energy (about 49 kcal mol(-1)) which makes the FM dehydration an unfavorable reaction. Moreover, the dehydrogenation appears to be particularly favorable at low temperatures. The theoretical insights gained in this study could be useful for designing and developing metal-free catalysts based on SiC nanostructures. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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