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| DOI | 10.1002/CPHC.202300018 | ||||
| Año | 2024 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The dehydrogenation and dehydration of isopropanol on the SrO and TiO2 terminated surfaces, of the SrTiO3 perovskite, is addressed by periodic DFT calculations in order to shed light on the involved mechanisms. The results show that the dehydrogenation occurs through a mechanism involving the dissociative adsorption of the alcohol on the SrO terminated surface, followed the nucleophilic attack of a hydride species on the previously adsorbed hydrogen atom to form molecular hydrogen and the corresponding carbonyl compound. The dehydration instead occurs by the molecular adsorption of the alcohol on the TiO2 terminated surface, followed by various possible E1 elimination pathways leading to the formation of the corresponding alkene and a water molecule. The article reports a thorough study on the involved mechanisms, including identification of the transition states and intermediates along the reaction paths, and evaluation of the respective activation barriers, as well. Thus, this article provides significant insights about the mechanisms of dehydrogenation and dehydration of isopropanol on the SrTiO3, not reported earlier in literature. The calculated barrier energies are in good agreement with experimental values.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | LIZANA-BASTIAS, IGNACIO | Hombre |
Universidad de Concepción - Chile
Núcleo Milenio en procesos Catalíticos hacia la química Sustentable - Chile |
| 2 | Bernales, Gabriel | Hombre |
Universidad de Concepción - Chile
Núcleo Milenio en procesos Catalíticos hacia la química Sustentable - Chile |
| 3 | PECCHI-SANCHEZ, GINA ANGELA | Mujer |
Universidad de Concepción - Chile
Núcleo Milenio en procesos Catalíticos hacia la química Sustentable - Chile |
| 4 | DELGADO-RAMIREZ, EDUARDO JOSE LEONARD | Hombre |
Universidad de Concepción - Chile
Núcleo Milenio en procesos Catalíticos hacia la química Sustentable - Chile |
| Fuente |
|---|
| Millenium Nucleus |
| Millenium Nucleus CSC‐ICM‐ANID |
| <italic>The authors gratefully acknowledge the financial support from the grant NCN2021-090-NM CSC-ICM-ANID and assistance from Dr. Antonio Buljan in the manuscript review process. I. Lizana acknowledges the postdoctoral fellowship from the Millenium Nucle |
| Millenium Nucleus CSC-ICM-ANID |
| Agradecimiento |
|---|
| The authors gratefully acknowledge the financial support from the grant NCN2021-090-NM CSC-ICM-ANID and assistance from Dr. Antonio Buljan in the manuscript review process. I. Lizana acknowledges the postdoctoral fellowship from the Millenium Nucleus CSC-ICM-ANID. |
| <ITALIC>The authors gratefully acknowledge the financial support from the grant NCN2021-090-NM CSC-ICM-ANID and assistance from Dr. Antonio Buljan in the manuscript review process. I. Lizana acknowledges the postdoctoral fellowship from the Millenium Nucleus CSC-ICM-ANID</ITALIC>. |