Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study

Glycerol is currently a co-product of biodiesel production, and it is well-known to be a platform molecule, which is widely used in etherification, dehydration, dehydrogenation, oxidation, and reforming reactions, to produce chemicals of high value for the chemical industry. In this study, we theore...

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Autores principales:	Ignacio Lizana, Julio Colmenares-Zerpa, Gina Pecchi, R.J. Chimentão, Eduardo J. Delgado
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	DFT Glycerol Dehydration Hydroxyacetone Perovskite Mechanism Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/a7bb1cea063741edabeb164a06aa6d4e
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spelling	oai:doaj.org-article:a7bb1cea063741edabeb164a06aa6d4e2021-11-18T04:43:54ZConversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study1018-364710.1016/j.jksus.2021.101597https://doaj.org/article/a7bb1cea063741edabeb164a06aa6d4e2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721002597https://doaj.org/toc/1018-3647Glycerol is currently a co-product of biodiesel production, and it is well-known to be a platform molecule, which is widely used in etherification, dehydration, dehydrogenation, oxidation, and reforming reactions, to produce chemicals of high value for the chemical industry. In this study, we theoretically address the dehydration of glycerol over the SrTiO3-type perovskite. The study includes the characterization of the transition states and intermediates occurring along the reaction pathway, and a possible mechanism is proposed, as well. The results show that the dehydration of glycerol occurs via a four-stage mechanism corresponding to the adsorption of glycerol on the perovskite, the surface reaction to produce the adsorbed dihydroxyacetone, the elimination of water produce 2,3-enol, and finally the desorption of this enol, which in turn undergoes keto-enol tautomeric equilibrium to form hydroxyacetone (HA). The rate-limiting stage corresponds to the formation of 2,3-enol showing an activation barrier of 106.3 kcal/mol.Ignacio LizanaJulio Colmenares-ZerpaGina PecchiR.J. ChimentãoEduardo J. DelgadoElsevierarticleDFTGlycerolDehydrationHydroxyacetonePerovskiteMechanismScience (General)Q1-390ENJournal of King Saud University: Science, Vol 33, Iss 8, Pp 101597- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT Glycerol Dehydration Hydroxyacetone Perovskite Mechanism Science (General) Q1-390
spellingShingle	DFT Glycerol Dehydration Hydroxyacetone Perovskite Mechanism Science (General) Q1-390 Ignacio Lizana Julio Colmenares-Zerpa Gina Pecchi R.J. Chimentão Eduardo J. Delgado Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
description	Glycerol is currently a co-product of biodiesel production, and it is well-known to be a platform molecule, which is widely used in etherification, dehydration, dehydrogenation, oxidation, and reforming reactions, to produce chemicals of high value for the chemical industry. In this study, we theoretically address the dehydration of glycerol over the SrTiO3-type perovskite. The study includes the characterization of the transition states and intermediates occurring along the reaction pathway, and a possible mechanism is proposed, as well. The results show that the dehydration of glycerol occurs via a four-stage mechanism corresponding to the adsorption of glycerol on the perovskite, the surface reaction to produce the adsorbed dihydroxyacetone, the elimination of water produce 2,3-enol, and finally the desorption of this enol, which in turn undergoes keto-enol tautomeric equilibrium to form hydroxyacetone (HA). The rate-limiting stage corresponds to the formation of 2,3-enol showing an activation barrier of 106.3 kcal/mol.
format	article
author	Ignacio Lizana Julio Colmenares-Zerpa Gina Pecchi R.J. Chimentão Eduardo J. Delgado
author_facet	Ignacio Lizana Julio Colmenares-Zerpa Gina Pecchi R.J. Chimentão Eduardo J. Delgado
author_sort	Ignacio Lizana
title	Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
title_short	Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
title_full	Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
title_fullStr	Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
title_full_unstemmed	Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study
title_sort	conversion of glycerol to hydroxyacetone over srtio3 -type perovskite: a dft study
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/a7bb1cea063741edabeb164a06aa6d4e
work_keys_str_mv	AT ignaciolizana conversionofglyceroltohydroxyacetoneoversrtio3typeperovskiteadftstudy AT juliocolmenareszerpa conversionofglyceroltohydroxyacetoneoversrtio3typeperovskiteadftstudy AT ginapecchi conversionofglyceroltohydroxyacetoneoversrtio3typeperovskiteadftstudy AT rjchimentao conversionofglyceroltohydroxyacetoneoversrtio3typeperovskiteadftstudy AT eduardojdelgado conversionofglyceroltohydroxyacetoneoversrtio3typeperovskiteadftstudy
_version_	1718425119378898944

Conversion of glycerol to hydroxyacetone over SrTiO3 -type perovskite: A DFT study

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