Modeling Oil Shale Pyrolysis: High-Temperature Unimolecular Decomposition Pathways for Thiophene
| Autor: | Hui Hu, Jared C. Whitman, AnGayle K. Vasiliou, Jessica P. Porterfield, Thomas W. Cowell, Carol A. Parish |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Thermal decomposition Analytical chemistry Infrared spectroscopy Photoionization 010402 general chemistry 01 natural sciences Decomposition 0104 chemical sciences chemistry.chemical_compound chemistry 0103 physical sciences Thiophene Silicon carbide Physical and Theoretical Chemistry Pyrolysis Molecular beam |
| Zdroj: | The journal of physical chemistry. A. 121(40) |
| ISSN: | 1520-5215 |
| Popis: | The thermal decomposition mechanism of thiophene has been investigated both experimentally and theoretically. Thermal decomposition experiments were done using a 1 mm × 3 cm pulsed silicon carbide microtubular reactor, C4H4S + Δ → Products. Unlike previous studies these experiments were able to identify the initial thiophene decomposition products. Thiophene was entrained in either Ar, Ne, or He carrier gas, passed through a heated (300–1700 K) SiC microtubular reactor (roughly ≤100 μs residence time), and exited into a vacuum chamber. The resultant molecular beam was probed by photoionization mass spectroscopy and IR spectroscopy. The pyrolysis mechanisms of thiophene were also investigated with the CBS-QB3 method using UB3LYP/6-311++G(2d,p) optimized geometries. In particular, these electronic structure methods were used to explore pathways for the formation of elemental sulfur as well as for the formation of H2S and 1,3-butadiyne. Thiophene was found to undergo unimolecular decomposition by five pathwa... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|