1,3-Thiazole on Cu(100) and O/Cu(100): Adsorption and Reaction Pathways
| Autor: | Ying Fan Liu, Guan Jie Chen, Zheng Jie You, Sih Sia Lee, Lin Chia Chang, Jong Liang Lin |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | The Journal of Physical Chemistry C. 124:16449-16460 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | 1,3-Thiazole is found to be nearly perpendicularly adsorbed on Cu(100), with the N atom attaching to an atop site and an adsorption energy of ∼19.5 kcal·mol–1. The N–C–S moiety of the adsorbed 1,3-thiazole has a larger change in bond length as compared to a free 1,3-thiazole molecule. The adsorbed 1,3-thiazole can decompose below 200 K, forming atomic S and −CHCHNCH–. A small amount of R–S– (R: CHCHNCH) is detected on the surface at 200 K. Complete desulfurization of the 1,3-thiazole occurs at 400 K. Further reaction of the −CHCHNCH– produces H2 and HCN at higher temperatures. In the presence of adsorbed oxygen atoms(O/Cu(100)), new disulfide intermediates (R–S–S–R, R: CHCHNCH) from the thiazole reaction are measured at 300 K and can further decompose into atomic S and −CHCHNCH– at 400 K. In addition, other surface species of −NCO and >CCO are also observed at 500 K. These species eventually react to generate H2O, CO, CO2, and N2. Further calculations indicate that the S–CHN bond of 1,3-thiazole would break preferentially, as compared to the S–CHCH bond, in the decomposition process on Cu(100). |
| Databáze: | OpenAIRE |
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