<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0012-7353</journal-id>
<journal-title><![CDATA[DYNA]]></journal-title>
<abbrev-journal-title><![CDATA[Dyna rev.fac.nac.minas]]></abbrev-journal-title>
<issn>0012-7353</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional de Colombia]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0012-73532019000100126</article-id>
<article-id pub-id-type="doi">10.15446/dyna.v86n208.69941</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation]]></article-title>
<article-title xml:lang="es"><![CDATA[Mecanismo para la deshidratación y deshidrogenación del glicerol: correlación experimental y computacional]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Velásquez]]></surname>
<given-names><![CDATA[Mauricio]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Batiot-Dupeyrat]]></surname>
<given-names><![CDATA[Catherine]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Espinal]]></surname>
<given-names><![CDATA[Juan F.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Sánchez]]></surname>
<given-names><![CDATA[Astrid]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Santamaría]]></surname>
<given-names><![CDATA[Alexander]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional de Colombia Facultad de Ciencias. Estado Sólido y Catálisis Ambiental (ESCA)]]></institution>
<addr-line><![CDATA[Bogotá Colombia]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Université de Poitiers IC2MP ]]></institution>
<addr-line><![CDATA[Poitiers ]]></addr-line>
<country>France</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad de Antioquia Química de Recursos Energéticos y Medio Ambiente Instituto de Química, Facultad de Ciencias Exactas y Naturales]]></institution>
<addr-line><![CDATA[Medellín ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad Nacional de Colombia Facultad de Ciencias ]]></institution>
<addr-line><![CDATA[Medellín ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2019</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2019</year>
</pub-date>
<volume>86</volume>
<numero>208</numero>
<fpage>126</fpage>
<lpage>135</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0012-73532019000100126&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0012-73532019000100126&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0012-73532019000100126&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract 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.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La formación de hidroxiacetona (HA) a partir de glicerol sobre el catalizador La2CuO4 fue evaluada desde una perspectiva experimental (533 K en atmósfera de N2) y computacional con el objetivo de proponer rutas de reacción. Un mecanismo novedoso, en términos de reacciones elementales se propone para la reacción en fase gaseosa. Este mecanismo sugiere dos rutas principales que contribuyen a la formación de HA. La ruta principal corresponde a la 1,2-deshidratación del glicerol, mientras la segunda ruta involucra la deshidrogenación de glicerol para producir gliceraldehído, el cual es posteriormente deshidratado hacia HA a través de la formación de un estado de transición cíclico de seis miembros. La formación de piruvaldehído se presenta como una reacción paralela a la formación de HA, la cual puede ser desplazada modulando las condiciones de reacción. La formación de HA a partir del piruvaldehído es una ruta menos importante.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[hydroxyacetone formation mechanism]]></kwd>
<kwd lng="en"><![CDATA[glycerol dehydration]]></kwd>
<kwd lng="en"><![CDATA[glycerol dehydrogenation]]></kwd>
<kwd lng="en"><![CDATA[glycerol conversion]]></kwd>
<kwd lng="en"><![CDATA[biomass valorization.]]></kwd>
<kwd lng="es"><![CDATA[mecanismo de formación de hidroxiacetona]]></kwd>
<kwd lng="es"><![CDATA[deshidratación de glicerol]]></kwd>
<kwd lng="es"><![CDATA[deshidrogenación de glicerol]]></kwd>
<kwd lng="es"><![CDATA[conversión de glicerol]]></kwd>
<kwd lng="es"><![CDATA[valorización de biomasa.]]></kwd>
</kwd-group>
</article-meta>
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