Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation
Experimental formation of hydroxyacetone (HA) from glycerol over La2CuO4 catalyst under mild experimental conditions (533 K, N2 atmosphere) was correlated with molecular modeling results with the aim to propose reaction pathways. Based on these results, a novel mechanism in terms of elementary react...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Universidad Nacional de Colombia
2019-01-01
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| Series: | Dyna |
| Subjects: | |
| Online Access: | https://revistas.unal.edu.co/index.php/dyna/article/view/69941 |
| _version_ | 1819135132093644800 |
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| author | Astrid Sanchez Mauricio Velasquez Catherine Batiot-Dupeyrat Juan F. Espinal Alexander Santamaría |
| author_facet | Astrid Sanchez Mauricio Velasquez Catherine Batiot-Dupeyrat Juan F. Espinal Alexander Santamaría |
| author_sort | Astrid Sanchez |
| collection | DOAJ |
| description | Experimental formation of hydroxyacetone (HA) from glycerol over La2CuO4 catalyst under mild experimental conditions (533 K, N2 atmosphere) was correlated with molecular modeling results with the aim to propose reaction pathways. Based on these results, a novel mechanism in terms of elementary reactions is proposed for gaseous phase process. The results suggest that there are two main routes that contribute to HA formation. The main and more feasible reaction pathway corresponds to the direct 1,2-dehydration of glycerol. The second pathway involves the dehydrogenation of glycerol to produce glyceraldehyde, which is then dehydrated toward HA through the formation of a six-membered cyclic transition state during the hydrogenation step. Finally, the pyruvaldehyde formation pathway was found to be a parallel reaction to the HA formation which could be displaced by tuning the reaction conditions. HA formation as a result of pyruvaldehyde hydrogenation was also proposed, but it was found to be a less important route. |
| first_indexed | 2024-12-22T10:14:13Z |
| format | Article |
| id | doaj.art-c4ef7e410520448cbc167851868af170 |
| institution | Directory Open Access Journal |
| issn | 0012-7353 2346-2183 |
| language | English |
| last_indexed | 2024-12-22T10:14:13Z |
| publishDate | 2019-01-01 |
| publisher | Universidad Nacional de Colombia |
| record_format | Article |
| series | Dyna |
| spelling | doaj.art-c4ef7e410520448cbc167851868af1702022-12-21T18:29:46ZengUniversidad Nacional de ColombiaDyna0012-73532346-21832019-01-018620812613510.15446/dyna.v86n208.6994150457Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlationAstrid Sanchez0Mauricio Velasquez1Catherine Batiot-Dupeyrat2Juan F. Espinal3Alexander Santamaría4Universidad Nacional de ColombiaUniversidad Nacional de ColombiaUniversité de PoitiersUniversidad de AntioquiaUniversidad de AntioquiaExperimental formation of hydroxyacetone (HA) from glycerol over La2CuO4 catalyst under mild experimental conditions (533 K, N2 atmosphere) was correlated with molecular modeling results with the aim to propose reaction pathways. Based on these results, a novel mechanism in terms of elementary reactions is proposed for gaseous phase process. The results suggest that there are two main routes that contribute to HA formation. The main and more feasible reaction pathway corresponds to the direct 1,2-dehydration of glycerol. The second pathway involves the dehydrogenation of glycerol to produce glyceraldehyde, which is then dehydrated toward HA through the formation of a six-membered cyclic transition state during the hydrogenation step. Finally, the pyruvaldehyde formation pathway was found to be a parallel reaction to the HA formation which could be displaced by tuning the reaction conditions. HA formation as a result of pyruvaldehyde hydrogenation was also proposed, but it was found to be a less important route.https://revistas.unal.edu.co/index.php/dyna/article/view/69941hydroxyacetone formation mechanismglycerol dehydrationglycerol dehydrogenationglycerol conversionbiomass valorization. |
| spellingShingle | Astrid Sanchez Mauricio Velasquez Catherine Batiot-Dupeyrat Juan F. Espinal Alexander Santamaría Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation Dyna hydroxyacetone formation mechanism glycerol dehydration glycerol dehydrogenation glycerol conversion biomass valorization. |
| title | Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation |
| title_full | Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation |
| title_fullStr | Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation |
| title_full_unstemmed | Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation |
| title_short | Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation |
| title_sort | mechanism of glycerol dehydration and dehydrogenation an experimental and computational correlation |
| topic | hydroxyacetone formation mechanism glycerol dehydration glycerol dehydrogenation glycerol conversion biomass valorization. |
| url | https://revistas.unal.edu.co/index.php/dyna/article/view/69941 |
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